Search results for: host transcriptome and drug repurposing

Authors: Julius Niba Fon, Jean Hude E. Moudingo

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Mangrove ecosystems in Cameroon are valuable both in services and functions as they play host to carbon sinks, fishery breeding grounds and natural coastal barriers against storms. In addition to the globally important biodiversity that they contain, they also contribute to local livelihoods. Despite these appraisals, a reduction of about 30 % over a 25 years period due to anthropogenic and natural actions has been recorded. The key drivers influencing mangrove change include population growth, climate change, economic and political trends and upstream habitat use. Reversing the trend of mangrove loss and growing vulnerability of coastal peoples requires a real commitment by the government to develop and implement robust level policies. It has been observed in Cameroon that special ecosystems like mangroves are insufficiently addressed by forestry and/or environment programs. Given these facts, the Food Agriculture Organization (FAO) in partnership with the Government of Cameroon and other development actors have put in place the project for sustainable community-based management and conservation of mangrove ecosystems in Cameroon. The aim is to address two issues notably the present weak institutional and legal framework for mangrove management, and the unrestricted and unsustainable harvesting of mangrove resources. Civil society organizations like the Cameroon Wildlife Conservation Society, Cameroon Ecology and Organization for the Environment and Development have been working to reduce the deforestation and degradation trend of Cameroon mangroves and also bringing the mangrove agenda to the fore in national and international arenas. Following a desktop approach, we found out that in situ and ex situ initiatives on mangrove management and conservation exist on propagation of improved fish smoke ovens to reduce fuel wood consumption, mangrove forest regeneration, shrimps farming and mangrove protected areas management. The evidence generated from the field experiences are inputs for processes of improving the legal and institutional framework for mangrove management in Cameroon, such as the elaboration of norms for mangroves management engaged by the government.

Keywords: mangrove ecosystem, legal and institutional framework, climate change, civil society organizations

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Authors: Karuna Sutthibenjakul, Sunisa Chatmongkolchart

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Background: Postinduction hypotension is common and occurs more often in elderly patients. We aimed to determine risk factors for hypotension after induction among elderly patients (aged 65 years and older) who underwent elective non-cardiac surgery under general anesthesia. Methods: This cohort study analyzed from 580 data between December 2017 and July 2018 at a tertiary university hospital in south of Thailand. Hypotension is defined as more than 30% decrease mean arterial pressure from baseline after induction within 20 minutes or the use of vasopressive agent to treat low blood pressure. Intraoperative parameters were blood pressure and heart rate at T0, TEI, T5, T10, T15 and T20 (immediately after arrival at operating room, time after intubation, 5, 10, 15 and 20 minutes after intubation) respectively. Results: The median age was 72.5 (68, 78) years. A prevalence of post-induction hypotension was 64.8%. The highest prevalence (39.7%) was at 15 minutes after intubation. The association of post-induction hypotension is rising with diuretic drug as preoperative medication (P-value=0.016), hematocrit level (P-value=0.031) and the degree of hypertension immediately after arrival at operating room (P-value<0.001). Increasing fentanyl dosage during induction was associated with hypotension at intubation time (P-value<0.01) and 5 minutes after intubation (P-value<0.001). There was no statistically significant difference in the increasing propofol dosage. Conclusion: The degree of hypertension immediately after arrival at operating room and increasing fentanyl dosage were a significant risk factors for postinduction hypotension in elderly patients.

Keywords: risk factors, post-induction, hypotension, elderly

Procedia PDF Downloads 115

Authors: R. Tajau, R. Rohani, M. S. Alias, N. H. Mudri, K. A. Abdul Halim, M. H. Harun, N. Mat Isa, R. Che Ismail, S. Muhammad Faisal, M. Talib, M. R. Mohamed Zin

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Bio-based polymeric materials are increasingly used for a variety of applications, including surface coating, drug delivery systems, and tissue engineering. These polymeric materials are ideal for the aforementioned applications because they are derived from natural resources, non-toxic, low-cost, biocompatible, and biodegradable, and have promising thermal and mechanical properties. The nature of hydrocarbon chains, carbon double bonds, and ester bonds allows various sources of oil (edible), such as soy, sunflower, olive, and oil palm, to fine-tune their particular structures in the development of innovative materials. Palm oil can be the most eminent raw material used for manufacturing new and advanced natural polymeric materials involving radiation techniques, such as coating resins, nanoparticles, scaffold, nanotubes, nanocomposites, and lithography for different branches of the industry in countries where oil palm is abundant. The radiation technique is among the most versatile, cost-effective, simple, and effective methods. Crosslinking, reversible addition-fragmentation chain transfer (RAFT), polymerisation, grafting, and degradation are among the radiation mechanisms. Exposure to gamma, EB, UV, or laser irradiation, which are commonly used in the development of polymeric materials, is used in these mechanisms. Therefore, this review focuses on current radiation processing technologies for the development of various radiation-curable bio-based polymeric materials with a promising future in biomedical and industrial applications. The key focus of this review is on radiation curable palm oil-based products, which have been published frequently in recent studies.

Keywords: palm oil, radiation processing, surface coatings, VOC

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Authors: Minhas Alam, Muhammad Hidayat Rasool, Mohsin Khurshid, Bilal Aslam

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Acinetobacter baumannii is a notorious bacterial pathogen that is an emerging nightmare in clinical settings and is mainly involved in severe nosocomial infections. However, the data related to carbapenem-resistant A. baumannii (CRAB) from veterinary settings is limited, especially in developing countries like Pakistan. To investigate the genetic diversity and molecular basis of carbapenem resistance in Acinetobacter baumannii isolates from Cattle, a total of 1960 samples were collected from cattle from Punjab, Pakistan. The isolates were analyzed by routine microbiological procedures and confirmed by polymerase chain reaction (PCR). The isolates were further screened for antimicrobial susceptibility and the presence of multiple antimicrobial-resistant determinants by PCR. Multilocus sequence typing (MLST) was performed. The results of the current study revealed that the overall prevalence of A. baumannii in cattle was 3.28% (65/1980). Among cattle 27.7% (18/65) were found CRAB strains. The CRAB isolates harbor class D β- lactamases genes, e-g, blaOXA-23 and blaOXA-51, 94.4% (17/18). CRAB isolates carry class B β- lactamases gene blaIMP, and only one isolate carries the blaNDM-1 gene. The MLST results of CRAB isolates from cattle demonstrated 5 STs and one new ST. The commonly found sequence types in CRAB isolates were ST2 (n=10, 55.5%), followed by ST642 (n=5, 27.8%) and ST600 & ST889 (n=1, 5.55%). The presence of CRAB isolates in cattle indicates an alarming situation in Punjab, Pakistan. Immediate control measures should be taken to stop the transmission of CRAB isolates within cattle, to the environment, and to clinical settings.

Keywords: acinetobacter baumannii, carbapenemases, veterinary, drug resistance

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Authors: Theresa Campbell, Camille Bowen-Forbes, William Aalbersberg

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Differences in the sensory properties of two subtly distinct varieties of Rubus rosifolius lead to the examination of their anthocyanin, essential oil and polyphenol profiles. In both cases, notable differences were identified. Pelargonidin-3-rhutinoside (17.2 mg/100 g FW) and Cyanidin-3-glucoside (66.2 mg/100g FW) proved to be the dominant anthocyanins in the red and wine red varieties respectively. Linalool and terpineol were the major constituents of the essential oil from the red variety; however, those of the wine red variety are unidentified. In regard to phenolic compounds, caffeic acid and quercetin were in a higher concentration in the red variety (1.85 and 0.73 mg/100g FW respectively, compared to 1.22 and 0.34 mg/100g FW respectively in the wine red fruits); while ellagic acid and ferulic acid were of a higher concentration in the wine red variety (0.92 and 0.84mg/100g FW respectively, compared to 0.15 and 0.48 mg/100g FW respectively in the red variety). The methanol extract of both fruit varieties showed great antioxidant activity. Analysis of the antimicrobial activity of the fruit extracts against the growth of drug resistant pathogens revealed that they are active against methicillin resistant S. aureus (MRSA), rifampicin resistant S. aureus (RRSA), wild-type S. aureus (WTSA) and vancomycin-resistant Enterococcus faecium (VREF). Activity was also reported against several food-borne pathogens including two strains of E. coli, L. monocytogenes and Enterobacter aerogenes. The cytotoxicity of the various extracts was assessed and the essential oil extracts exhibited superior activity. The phenolic composition and biological activity of the fruits indicate that their consumption is beneficial to health and also that their incorporation into functional foods and nutraceuticals should be considered.

Keywords: phytochemicals, antimicrobial, cytotoxic, Rubus rosifolius

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Authors: Jin Hun Choi, So Hyun Ahn, Seong Keun Wang, Ik-Seung Chee, Jung Lan Kim, Sun Woo Lee

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Objectives: The purpose of the study is to investigate the effects of day hospital care in hospitalized schizophrenic patients in terms of treatment adherence and treatment outcomes. Methods: Among schizophrenic patients hospitalized between 2011 and 2012, 23 day hospital care patient and 40 control subjects were included in the study. All candidates underwent Beck Cognitive Insight Scale, Drug Attitude Inventory, World Health Organization Quality of Life Assessment and Psychological Well-Being Scale when their symptoms were stabilized during hospitalization, and after being discharged, 23 patients received day hospital care for two months and then changed to out-patient care while 40 patients received out-patient care immediately after discharge. At the point of two months of out-patient care, the treatment adherence of the two groups was evaluated; tracking observation was performed until February, 2013, and survival rates were compared between the two groups. Results: Treatment adherence was higher in the day hospital care group than in the control group. Kaplan-Meier survival analysis showed a higher survival rate for the day hospital care group compared to the control group. Levels of cognitive insight and quality of life were higher after day hospital care than before day hospital care in the day hospital care group. Conclusions: Through the study, it was confirmed that when hospitalized schizophrenic patients received continuous day hospital care after being discharged, they received further out-patient care more faithfully. The study is considered to aid in the understanding regarding schizophrenic patients’ treatment adherence issues and improvement of treatment outcomes.

Keywords: schizophrenia, day hospital care, adherence, outcomes

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Authors: Zoe Goldberger, Priscilla S. Briquez, Jeffrey A. Hubbell

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Tumor cells have mutations resulting from genetic instability that the immune system can actively recognize. Immune checkpoint immunotherapy (ICI) is commonly used in the clinic to re-activate immune reactions against mutated proteins, called neoantigens, resulting in tumor remission in cancer patients. However, only around 20% of patients show durable response to ICI. While tumor mutational burden (TMB) has been approved by the Food and Drug Administration (FDA) as a criterion for ICI therapy, the relevance of the subcellular localizations of the mutated proteins within the tumor cell has not been investigated. Here, we hypothesized that localization of mutations impacts the effect of immune responsiveness to ICI. We analyzed publicly available tumor mutation sequencing data of ICI treated patients from 3 independent datasets. We extracted the subcellular localization from the UniProtKB/Swiss-Prot database and quantified the proportion of membrane, cytoplasmic, nuclear, or secreted mutations per patient. We analyzed this information in relation to response to ICI treatment and overall survival of patients showing with 1722 ICI-treated patients that high mutational burden localized at the membrane (mTMB), correlate with ICI responsiveness, and improved overall survival in multiple cancer types. We anticipate that our results will ameliorate predictability of cancer patient response to ICI with potential implications in clinical guidelines to tailor ICI treatment. This would not only increase patient survival for those receiving ICI, but also patients’ quality of life by reducing the number of patients enduring non-effective ICI treatments.

Keywords: cancer, immunotherapy, membrane neoantigens, efficacy prediction, biomarkers

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Authors: Julian Mehler, Marcus Fischer, Martin Hartmann, Peter S. Schulz

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During the last two decades, the synthesis of metal-organic frameworks (MOFs) has gained ever increasing attention. Based on their pore size and shape as well as host-guest interactions, they are of interest for numerous fields related to porous materials, like catalysis and gas separation. Usually, MOF-synthesis takes place in an organic solvent between room temperature and approximately 220 °C, with mixtures of polyfunctional organic linker molecules and metal precursors as substrates. Reaction temperatures above the boiling point of the solvent, i.e. solvothermal reactions, are run in autoclaves or sealed glass vessels under autogenous pressures. A relatively new approach for the synthesis of MOFs is the so-called ionothermal synthesis route. It applies an ionic liquid as a solvent, which can serve as a structure-directing template and/or a charge-compensating agent in the final coordination polymer structure. Furthermore, this method often allows for less harsh reaction conditions than the solvothermal route. Here a variation of the ionothermal approach is reported, where the ionic liquid also serves as an organic linker source. By using 1-ethyl-3-methylimidazolium terephthalates ([EMIM][Hbdc] and [EMIM]₂[bdc]), the one-step synthesis of MIL-53(Al)/Boehemite composites with interesting features is possible. The resulting material is already formed at moderate temperatures (90-130 °C) and is stabilized in the usually unfavored ht-phase. Additionally, in contrast to already published procedures for MIL-53(Al) synthesis, no further activation at high temperatures is mandatory. A full characterization of this novel composite material is provided, including XRD, SS-NMR, El-Al., SEM as well as sorption measurements and its interesting features are compared to MIL-53(Al) samples produced by the classical solvothermal route. Furthermore, the syntheses of the applied ionic liquids and salts is discussed. The influence of the degree of ionicity of the linker source [EMIM]x[H(2-x)bdc] on the crystal structure and the achievable synthesis temperature are investigated and give insight into the role of the IL during synthesis. Aside from the synthesis of MIL-53 from EMIM terephthalates, the use of the phosphonium cation in this approach is discussed as well. Additionally, the employment of ILs in the preparation of other MOFs is presented briefly. This includes the ZIF-4 framework from the respective imidazolate ILs and chiral camphorate based frameworks from their imidazolium precursors.

Keywords: ionic liquids, ionothermal synthesis, material synthesis, MIL-53, MOFs

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Authors: Rohit Sane, Pravin Ghadigaonkar, Purvi Ahuja, Suvarna Tirmare, Archana Kelhe, Kranti Shinde, Rahul Mandole

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To evaluate the efficacy of Comprehensive Diabetic Care Program with the reduction of HbA1c in overweight Diabetes Mellitus Type II patients retrospectively. Methods: Retrospective study was carried out on 34 overweight type II diabetic patients (Mean Age = 54.58 ±11.38 yrs). A total of 34 patients were enrolled after screening of 68 patients (HbA1c 7-10%). The patients were on concomitant drugs namely insulin (11.76%), DPP-4 inhibitor (17.64%), Biguanide (55.88%), Sulfonylurea (52.94%), thiazolidinedione (11.76%), other medications (20.58%) and no allopathic medications (14.70%). The patients were given Comprehensive Diabetic Care Program consisting of panchkarma procedures namely snehana (external oleation), swedana (passive heat therapy) and basti (enema), which was completed in 15 sittings. During the therapy and next 90 days, the patients followed low carbohydrate and moderate protein & fat diet. The primary endpoint of this study was the evaluation of reduction in HbA1c at the end of the follow-up after 90 days. Results: Thirty-four overweight type II diabetic patients (mean age: 54.58[±11.38], HbA1c[7-10%], 67.64% male and 32.35% female) were enrolled in the study. A significant reduction was observed in HbA1c levels (14.30%, p<0.05) at the end of the 90 days follow-up as compared to baseline. Also, BMI was reduced by 5.87%. There was reduction in the usage of the concomitant drugs namely insulin (2.94%), DPP-4 inhibitor (2.94%), Biguanide (32.35%), Sulfonylurea (35.29%), thiazolidinedione (5.88%), other medications(17.64%) and no allopathic medications (32.35%). Conclusion: The results of the study highlight not only in the reduction of HbA1c, but also in BMI and drug tapering of the CDC program in the overweight type II diabetic patients with HbA1c (7-10%).

Keywords: HbA1c, low carb diet, Panchakarma therapy, Type II Diabetes

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Authors: Husham Bayazed

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Purpose of presentation: Pregnancy represents the most important period for the conservation of the species. The immune system is one of the most important systems protecting the mother against the environment and preventing damage to the fetus. This presentation aims to review and discuss the role of the immune system during pregnancy, the evolutionary inflammatory process through pregnancy, infectious and environmental exposure influences on the mother and the fetus, and the impacts of sexual dimorphism of the placenta on offspring susceptibility to different disorders. Recent Findings: In 1960, Peter Medawar (Nobel Prize Winner) proposed that the fetus, a semi-allograft, is similar to a tissue graft that escapes rejection through a mechanism involving systemic immune suppression (Graft –Host response). However, recent researchers and studies have documented that implantation means inflammation, and the inflammatory process is considered a breach of tolerance in pregnancy with immune induction, which is necessary for the protection of the mother and the fetus against infections and environmental triggers. This inflammatory process should be maintained during different pregnancy phases till parturition, and any block at any phase will be associated with pregnancy complications, including pregnancy failure or loss, miscarriage, and preterm birth subsequently. Maternal immune activation following any trigger can have a positive effect on the fetus. The old concept of the placenta being asexual is inaccurate, and being with sexual dimorphism with clear differences in susceptibility to different factors that stimulate maternal immunity. Summary: The presence of different immune cells ((i.e., T cells, B cells, NK cells, etc.) at the implantation site is considered proof of a strong maternal immune response to the fetus. Therefore, human pregnancy is considered a unique immunological paradigm requiring maternal immune modulation rather than suppression. So Medawar's postulation of maternal systemic immunosuppression is wrong. Maternal immune system activation triggered by infections, stress, diet, and pollution can have a positive effect on the fetus, with the development of fetal-trained immunity necessary for survival. The sexual dimorphism of the placenta seems to have an impact on the differences in sex susceptible to the environment maternal risk stimuli. This link to why the incidence of autism is increasing more among boys than girls.

Keywords: pregnancy, maternal immunity, implantation and inflammation, placenta sexual dimorphism

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Authors: Debjani Ghosh, Goutam Chowdhury, Prosenjit Samanta, Asish Kumar Mukhopadhyay

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Acute diarrhoea caused by diarrheagenic Escherichia coli (DEC) is one of the major public health problem in developing countries, mainly in Asia and Africa. DEC consists of six pathogroups, but the majority of the cases were associated with the three pathogropus, enterotoxigenic E. coli (ETEC), enteroaggregative E. coli (EAEC), and enteropathogenic E. coli (EPEC). Hence, we studied the prevalence and antimicrobial resistance of these three major DEC pathogroups in hospitalized diarrheal patients in Kolkata, India, during 2012-2019 with a large sample size. 8,891 stool samples were processed, and 7.8% of them was identified as DEC infection screened by multiplex PCR, in which ETEC was most common (47.7%) followed by EAEC (38.4%) and EPEC (13.9%). Clinical patient history suggested that children <5 years of age were mostly affected with ETEC and EAEC, whereas people within >5-14 years of age were significantly associated with EPEC and ETEC infections. Antibiogram profile showed a high prevalence of multidrug resistant (MDR) isolates among DEC (56.9%), in which 9% were resistant to antibiotics of six different antimicrobial classes. Screening of the antibiotic resistance conferring genes in DEC showed the presence of blaCTX-M (30.2%) in highest number followed by blaTEM (27.5%), tetB (18%), sul2 (12.6%), strA (11.8%), aadA1 (9.8%), blaOXA-1 (9%), dfrA1 (1.6%) and blaSHV (1.2%) which indicates the existence of mobile genetic elements in those isolates. Therefore, the presence of MDR DEC strains in higher number alarms the public health authorities to take preventive measures before the upsurge of the DEC caused diarrhea cases in near future.

Keywords: diarrheagenic escherichia coli, ETEC, EAEC, EPEC

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Authors: Kumari Rekha, Mathur K Dhananjay, Maheshwari Deepanshu, Nautiyal Nidhi, Shubham Smriti, Laal Deepika, Sinha Swati, Kumar Anupam, Biswas Subhrajit, Shiv Kumar Sarin

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Background: Mesenchymal stem cells are multipotent stem cells derived from mesoderm and are used for therapeutic purposes because of their self-renewal, homing capacity, Immunomodulatory capability, low immunogenicity and mitochondrial transfer signaling. MSCs have the ability to regulate the mechanism of both innate as well as adaptive immune responses through the modulation of cellular response and the secretion of inflammatory mediators. Different sources of MSC are UC MSC, BM MSC, Dental Pulp, and Adipose MSC. The most frequent source used is umbilical cord tissue due to its being easily available and free of limitations of collection procedures from respective hospitals. The immunosuppressive role of MSCs is particularly interesting for clinical use since it confers resistance to rejection by the host immune response. Methodology: In this study, T helper cells (TH4), Cytotoxic T cells (CD-8), immunoregulatory cells (CD25 +FOXP3+) are compared from isolated MSC from three different methods, UC Dissociation Kit (Miltenyi), Explant Culture and Collagenase Type-IV. To check the immunomodulatory property, these MSCs were seeded with PBMC(Coculture) in CD3 coated 24 well plates. Cd28 antibody was added in coculture for six days. The coculture was analyzed in FACS Verse flow cytometry. Results: From flow cytometry analysis of coculture, it found that All over T helper cells (CD4+) number p<0.0264 increases in (All Enzymes) MSC rather than explant MSC(p>0.0895) as compared to Collagenase(p>0.7889) in a coculture of Activated T cell and Mesenchymal Stem Cell. Similar T reg cells (CD25+, FOXP3+) expression p<0.0234increases in All Enzymes), decreases in Explant and Collagenase. Experiments have shown that MSCs can also directly prevent the cytotoxic activity of CD8 lymphocytes mainly by blocking their proliferation rather than by inhibiting the cytotoxic effect. And promoting the t-reg cells, which helps in the mediation of immune response in various diseases. Conclusion: MSC suppress Cytotoxic CD8 T cell and Enhance immunoregulatory T reg (CD4+, CD25+, FOXP3+) Cell expression. Thus, MSC maintains a proper balance(ratio) between CD4 T cells and Cytotoxic CD8 T cells.

Keywords: MSC, disease, T cell, T regulatory

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Authors: Seyed Davar Siadat, Samira Tarashi, Abolfazl Fateh, Arfa Moshiri

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Background: The global health issue of tuberculosis (TB) still affects patients in every country. TB control may not be as effective as it should be, especially when resistant strains are involved. In this regard, mycobacterial MTases play a major role in tuberculosis, but the mechanisms underlying their function have yet to be fully deciphered. Methods: Five resistant isolates of M.tb were accumulated. As a reference strain, M.tb H37Rv (ATCC 27249) was used. For this analysis, seven putative mycobacterial MTase genes (Rv0645c, Rv1694, Rv2966c, Rv3919c, Rv2756c, Rv1988, and Rv3263), as well as Rv1392 as SAM synthase, were selected. Comparing mutations and expression levels of MTases in different strains was accomplished by PCR-sequencing and qRT-PCR. The relative expression levels of these genes were calculated using the 2 -ΔΔCt method. Results: The Rv3919c gene (T to G in codon 341) and Rv1392 gene (G to A in codon 97) were the only mutations found in the INHR strain. In all sensitive and resistant isolates, Rv0645c, Rv3263, Rv2756c, and Rv2966c were overexpressed. However, the expression of Rv1988 and Rv3919c decreased in the sensitive strains, whereas the expression of Rv1694 increased. There was also a decreased expression of Rv1392 in the INHR isolate. Conclusion: The presence of mycobacterial MTases as well as resistance to antibiotics were found to be correlated in M.tb strains. Undoubtedly, there are some MTases that are associated with the virulence process. It is necessary to conduct additional studies to fully explore the impact of mycobacterial MTases within specific strains of M.tb to develop novel diagnostic and treatment strategies.

Keywords: mycobacterium tuberculosis, drug resistance, methyltransferases, s-adenosylmethionine

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Authors: Kolja Them, Johannes Salamon, Harald Ittrich, Michael Kaul, Tobias Knopp

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Superparamagnetic iron oxide nanoparticles (SPIONs) are nanoscale magnets which can be biologically functionalized for biomedical applications. Stem cell therapies to repair damaged tissue, magnetic fluid hyperthermia for cancer therapy and targeted drug delivery based on SPIONs are prominent examples where the visualization of a preferably low concentrated SPION distribution is essential. In 2005 a new method for tomographic SPION imaging has been introduced. The method named magnetic particle imaging (MPI) takes advantage of the nanoparticles magnetization change caused by an oscillating, external magnetic field and allows to directly image the time-dependent nanoparticle distribution. The SPION magnetization can be changed by the electron spin dynamics as well as by a mechanical rotation of the nanoparticle. In this work different calibration methods in MPI are investigated for image reconstruction of magnetically labeled stem cells. It is shown that a calibration using rotationally immobilized SPIONs provides a higher quality of stem cell images with fewer artifacts than a calibration using mobile SPIONs. The enhancement of the image quality and the reduction of artifacts enables the localization and identification of a smaller number of magnetically labeled stem cells. This is important for future medical applications where low concentrations of functionalized SPIONs interacting with biological matter have to be localized.

Keywords: biomedical imaging, iron oxide nanoparticles, magnetic particle imaging, stem cell imaging

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Authors: Ugur Fidan, Naim Karasekreter

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Healthy and clean water should not contain disease-causing micro-organisms and toxic chemicals and must contain the necessary minerals in a balanced manner. Today, water resources have a limited and strategic importance, necessitating the management of water reserves. Water tanks meet the water needs of people and should be regularly chlorinated to prevent waterborne diseases. For this purpose, automatic chlorination systems placed in water tanks for killing bacteria. However, the regular operation of automatic chlorination systems depends on refilling the chlorine tank when it is empty. For this reason, there is a need for a stock control system, in which chlorine levels are regularly monitored and supplied. It has become imperative to take urgent measures against epidemics caused by the fact that most of our country is not aware of the end of chlorine. The aim of this work is to rehabilitate existing water tanks and to provide a method for a modern water storage system in which chlorination is digitally monitored by turning the newly established water tanks into a closed system. A sensor network structure using GSM/GPRS communication infrastructure has been developed in the study. The system consists of two basic units: hardware and software. The hardware includes a chlorine level sensor, an RFID interlock system for authorized personnel entry into water tank, a motion sensor for animals and other elements, and a camera system to ensure process safety. It transmits the data from the hardware sensors to the host server software via the TCP/IP protocol. The main server software processes the incoming data through the security algorithm and informs the relevant unit responsible (Security forces, Chlorine supply unit, Public health, Local Administrator) by e-mail and SMS. Since the software is developed base on the web, authorized personnel are also able to monitor drinking water tank and report data on the internet. When the findings and user feedback obtained as a result of the study are evaluated, it is shown that closed drinking water tanks are built with GRP type material, and continuous monitoring in digital environment is vital for sustainable health water supply for people.

Keywords: wireless sensor networks (WSN), monitoring, chlorine, water tank, security

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Authors: Deborah L. Smith

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To review our program and determine the best redesign options, department members gathered feedback and input through focus groups, analysis of data, and a review of the current research to ensure that the changes proposed were not based solely on the state’s new professional standards. In designing course assignments and assessments, we listened to a variety of constituents, including students, other institutions of higher learning, MDE webinars, host teachers, literacy clinic personnel, and other disciplinary experts. As a result, we are designing a program that is more inclusive of a variety of field experiences for growth. We have determined ways to improve our program by connecting academic disciplinary knowledge, educational psychology, and community building both inside and outside the classroom for professional learning communities. The state’s release of new professional standards led my department members to question what is working and what needs improvement in our program. One aspect of our program that continues to be supported by research and data analysis is the function of supervised field experiences with meaningful feedback. We seek to expand in this area. Other data indicate that we have strengths in modeling a variety of approaches such as cooperative learning, discussions, literacy strategies, and workshops. In the new program, field assignments will be connected to multiple courses, and efforts to scaffold student learning to guide them toward best evidence-based practices will be continuous. Despite running a program that meets multiple sets of standards, there are areas of need that we directly address in our redesign proposal. Technology is ever-changing, so it’s inevitable that improving digital skills is a focus. In addition, scaffolding procedures for English Language Learners (ELL) or other students who struggle is imperative. Diversity, equity, and inclusion (DEI) has been an integral part of our curriculum, but the research indicates that more self-reflection and a deeper understanding of culturally relevant practices would help the program improve. Connections with professional learning communities will be expanded, as will leadership components, so that teacher candidates understand their role in changing the face of education. A pilot program will run in academic year 22/23, and additional data will be collected each semester through evaluations and continued program review.

Keywords: DEI, field experiences, program redesign, teacher preparation

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Authors: Ioannis Boutas, Vasilios Pergialiotis, Nicolaos Salakos, George Agrogiannis, Panagiotis Konstantopoulos, Laskarina-Maria Korou, Theodoros Kalampokas, Odysseas Gregoriou, George Creatsas, Despina Perrea

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Introduction: The effect of third generation aromatase inhibitors in the lipid profile among women with breast cancer, present diversities. It has been also shown that low levels of estrogens affect liver metabolism in mice in numerous ways, such as lipid accumulation and hepatic steatosis. Materials and Methods: Forty-five female Wistar rats underwent surgical ovariectomy. The animals were anesthetized with a combination of ketamine (75 mg/kg) and xylazine (10 mg/kg) which were administered intraperitoneally. After the ovariectomy, the operated animals were randomized in three groups. The first group did not receive any drug regimen (ovariectomized control group). The second group received Anastrazole and the third group received Letrozole. Four months after the initiation of the study, the animals were euthanized and livers were dissected immediately for further histopathological analysis. The histological features were grouped into 4 broad categories: steatosis, ballooning, portal inflammation and lobular activity. A score from 0 (absence) to 3 (severe) was assigned to each parameter. Results: The liver pathology analysis revealed significant differences among groups with favored mild steatosis and ballooning among animals that received Anastrazole or Letrozole. Conclusion: The effect of Anastrazole and Letrozole on liver function have not yet been clarified. In our study mild histological liver alterations seem also to occur and these alterations should be taken in mind in future clinical studies

Keywords: anastrazole, letrozole, liver, rats

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Authors: Nigatu Tadesse, Ying Liu, Juan Li, Hong Ming Liu

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Gastric carcinogenesis is a lengthy process of histopathological transition from normal to atrophic gastritis (AG) to intestinal metaplasia (GIM), dysplasia toward gastric cancer (GC). The stage of GIM identified as precancerous lesions with resistance to H-pylori eradication and recurrence after endoscopic surgical resection therapies. GIM divided in to two morphologically distinct phenotypes such as complete GIM bearing intestinal type morphology whereas the incomplete type has colonic type morphology. The incomplete type GIM considered to be the greatest risk factor for the development of GC. Studies indicated the expression of the caudal type homeobox 2 (CDX2) gene is responsible for the development of complete GIM but its progressive downregulation from incomplete metaplasia toward advanced GC identified as the risk for IM progression and neoplastic transformation. The downregulation of CDX2 gene have promoted cell growth and proliferation in gastric and colon cancers and ascribed in chemo-treatment inefficacies. CDX2 downregulated through promoter region hypermethylation in which the methylation frequency positively correlated with the dietary history of the patients, suggesting the role of diet as methyl carbon donor sources such as methionine. However, the metabolism of exogenous methionine is yet unclear. Targeting exogenous methionine metabolism has become a promising approach to limits tumor cell growth, proliferation and progression and increase treatment outcome. This review article discusses molecular alterations that could shed light on the potential of exogenous methionine metabolisms, such as gut microbiota alteration as sources of methionine to host cells, metabolic pathway signaling via PI3K/AKt/mTORC1-c-MYC to rewire exogenous methionine and signature of increased gene methylation index, cell growth and proliferation in GIM, with insights to new treatment avenue via targeting methionine metabolism, and the need for future integrated studies on molecular alterations and metabolomics to uncover altered methionine metabolism and characterization of CDX2 methylation in gastric intestinal metaplasia for potential therapeutic exploitation.

Keywords: altered methionine metabolism, Intestinal metaplesia, CDX2 gene, gastric cancer

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Authors: Shantanu Prakash, Suruchi Shukla, Amita Jain

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Introduction: The hepatitis C virus (HCV) is a major public health problem and a leading cause of chronic liver disease. Injection drug use and individuals receiving blood and blood products are the primary modes of HCV transmission. Our study aims to establish the prevalent genotypes/ subtypes of HCV circulating in Uttar Pradesh, North India, as reported from a tertiary care hospital. Methods: It is a retrospective observational analysis of consecutive 404 HCV RNA positive cases referred to our hospital during September 2014 to April 2017. The study was approved by an institutional ethics committee. Written informed consent was taken from each participant. Clinical and demographic details of these patients were recorded using predesigned questionnaires. All the laboratory testing was carried on stored serum sample of enrolled cases. Genotyping of all 404 strains was done by Sanger’s sequencing of the core region. The phylogenetic analysis of 179 HCV strains with high -quality sequencing data was performed. Results: The distribution of prevalent genotypes/ subtypes as noted in the present study was; Genotype (GT)1a [n-101(25%)], GT1b [n-12(2.9%)], GT1c [1(0.25%)], GT3a [275(68.07%)], GT3b [9(2.2%)], GT3g [2(0.49%)], GT3i [3(0.74%)], and GT4a [1(0.24%)]. HCV genotypes GT2, GT5 and GT6 were not detected from our region. Sequence analysis showed high genotypic variability in HCV GT3. Phylogenetic analysis showed that HCV GT3 and GT1 circulating in our region were related to Indian strains reported earlier. Conclusions: HCV genotypes 3a and 1a are commonest circulating genotypes in Uttar Pradesh (UP), India.

Keywords: Hepatitis C virus, genetic variation, bioinformatics, genotype, HCV

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Authors: Balazs Kulcsar

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Professional energy organizations perform analyses mainly on the global and national levels about the expected development of the share of renewables in electric power generation, heating, and cooling, as well as the transport sectors. There are just a few publications, research institutions, non-profit organizations, and national initiatives with a focus on studies in the individual towns, settlements. Issues concerning the self-supply of energy on the settlement level have not become too wide-spread. The goal of our energy geographic studies is to determine the share of local renewable energy sources in the settlement-based electricity supply across Hungary. The Hungarian energy supply system defines four categories based on the installed capacities of electric power generating units. From these categories, the theoretical annual electricity production of small-sized household power plants (SSHPP) featuring installed capacities under 50 kW and small power plants with under 0.5 MW capacities have been taken into consideration. In the above-mentioned power plant categories, the Hungarian Electricity Act has allowed the establishment of power plants primarily for the utilization of renewable energy sources since 2008. Though with certain restrictions, these small power plants utilizing renewable energies have the closest links to individual settlements and can be regarded as the achievements of the host settlements in the shift of energy use. Based on the 2017 data, we have ranked settlements to reflect the level of self-sufficiency in electricity production from renewable energy sources. The results show that the supply of all the energy demanded by settlements from local renewables is within reach now in small settlements, e.g., in the form of the small power plant categories discussed in the study, and is not at all impossible even in small towns and cities. In Hungary, 30 settlements produce more renewable electricity than their own annual electricity consumption. If these overproductive settlements export their excess electricity towards neighboring settlements, then full electricity supply can be realized on further 29 settlements from renewable sources by local small power plants. These results provide an opportunity for governmental planning of the realization of energy shift (legislative background, support system, environmental education), as well as framing developmental forecasts and scenarios until 2030.

Keywords: energy geography, Hungary, local small power plants, renewable energy sources, self-sufficiency settlements

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Authors: Yong Zhang

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Light has proven to be useful in a wide range of biomedical applications such as fluorescence imaging, photoacoustic imaging, optogenetics, photodynamic therapy, photothermal therapy, and light controlled drug/gene delivery. Taking photodynamic therapy (PDT) as an example, PDT has been proven clinically effective in early lung cancer, bladder cancer, head, and neck cancer and is the primary treatment for skin cancer as well. However, clinical use of PDT is severely constrained by the low penetration depth of visible light through thick tissue, limiting its use to target regions only a few millimeters deep. One way to enhance the range is to use invisible near-infrared (NIR) light within the optical window (700–1100nm) for biological tissues, extending the depth up to 1cm with no observable damage to the intervening tissue. We have demonstrated use of NIR-to-visible upconversion fluorescent nanoparticles (UCNPs), emitting visible fluorescence when excited by a NIR light at 980nm, as a nanotransducer for PDT to convert deep tissue-penetrating NIR light to visible light suitable for activating photosensitizers. The unique optical properties of UCNPs enable the upconversion wavelength to be tuned and matched to the activation absorption wavelength of the photosensitizer. At depths beyond 1cm, however, tissue remains inaccessible to light even within the NIR window, and this critical depth limitation renders existing phototherapy ineffective against most deep-seated cancers. We have demonstrated some new treatment modalities for deep-seated cancers based on UCNP hydrogel implants and miniaturized, wirelessly powered optoelectronic devices for light delivery to deep tissues.

Keywords: upconversion, fluorescent, nanoparticle, bioimaging, photodynamic therapy

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Authors: Shashank Gahlaut, Chandrashekhar Sharan, J. P. Singh

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Increasing incidence of antibiotic-resistant bacteria is a big concern for the treatment of pathogenic diseases. The effect of treatment of patients with antibiotics often leads to the evolution of antibiotic resistance in the pathogens. The detection of antibiotic or antimicrobial resistant bacteria (microbes) is quite essential as it is becoming one of the big threats globally. Here we propose a novel technique to tackle this problem. We are taking a step forward to prevent the infections and diseases due to drug resistant microbes. This detection is based on some unique features of silver (a noble metal) nanorods (AgNRs) which are fabricated by a physical deposition method called thermal glancing angle deposition (GLAD). Silver nanorods are found to be highly sensitive and selective for hydrogen sulfide (H2S) gas. Color and water wetting (contact angle) of AgNRs are two parameters what are effected in the presence of this gas. H₂S is one of the major gaseous products evolved in the bacterial metabolic process. It is also known as gasotransmitter that transmits some biological singles in living systems. Nitric Oxide (NO) and Carbon mono oxide (CO) are two another members of this family. Orlowski (1895) observed the emission of H₂S by the bacteria for the first time. Most of the microorganism produce these gases. Here we are focusing on H₂S gas evolution to determine live/dead and antibiotic-resistant bacteria. AgNRs array has been used for the detection of H₂S from micro-organisms. A mobile app is also developed to make it easy, portable, user-friendly, and cost-effective.

Keywords: antibiotic resistance, hydrogen sulfide, live and dead bacteria, mobile app

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Authors: Ravi Kiran Pothamsetty, Radha Rani Ghosh, Baby Paul Thaliath

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Radiation therapy has undergone many advancements and evloved from 2D to 3D. Recently, with rapid pace of drug discoveries, cutting edge technology, and clinical trials has made innovative advancements in computer technology and treatment planning and upgraded to intensity modulated radiotherapy (IMRT) which delivers in homogenous dose to tumor and normal tissues. The present study was a hospital-based experience comparing two different conformal radiotherapy techniques for brain tumors. This analytical study design has been conducted at Regional Cancer Centre, India from January 2014 to January 2015. Ten patients have been selected after inclusion and exclusion criteria. All the patients were treated on Artiste Siemens Linac Accelerator. The tolerance level for maximum dose was 6.0 Gyfor lenses and 54.0 Gy for brain stem, optic chiasm and optical nerves as per RTOG criteria. Mean and standard deviation values of PTV98%, PTV 95% and PTV 2% in IMRT were 93.16±2.9, 95.01±3.4 and 103.1±1.1 respectively; for 3DCRT were 91.4±4.7, 94.17±2.6 and 102.7±0.39 respectively. PTV max dose (%) in IMRT and 3D-CRT were 104.7±0.96 and 103.9±1.0 respectively. Maximum dose to the tumor can be delivered with IMRT with acceptable toxicity limits. Variables such as expertise, location of tumor, patient condition, and TPS influence the outcome of the treatment.

Keywords: brain tumors, intensity modulated radiotherapy (IMRT), three dimensional conformal radiotherapy (3D-CRT), radiation therapy oncology group (RTOG)

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Authors: Karen Butler

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Johnson C. Smith University, one of the nation’s oldest Historically Black Colleges and Universities, has a strong history of service learning and community service. We first integrated service learning and peer education into health education courses in the spring of 2000. Students enrolled in the classes served as peer educators for the semester. Since then, the program has evolved and expanded but remains an integral part of several courses. The purpose of this session is to describe our program in terms of development, successes, and obstacles, and feedback received. A detailed description of the service learning component in HED 235: Drugs and Drug Education and HED 337: Environmental Health will be provided. These classes are required of our Community Health majors but are also popular electives for students in other disciplines. Three sources of student feedback were used to evaluate and continually modify the component: the SIR II course evaluation, service learning reflection papers, and focus group interviews. Student feedback has been largely positive. When criticism was given, it was thoughtful and constructive – given in the spirit of making it better for the next group. Students consistently agreed that the service learning program increased their awareness of pertinent health issues; that both the service providers and service recipients benefited from the project; and that the goals/issues targeted by the service learning component fit the objectives of the course. Also, evidence of curriculum and learning enhancement was found in the reflection papers and focus group sessions. Service learning sets up a win-win situation. It provides a way to respond to campus and community health needs while enhancing the curriculum, as students learn more by doing things that benefit the health and wellness of others. Service learning is suitable for any health education course and any target audience would welcome the effort.

Keywords: black colleges, community health, health education, service learning

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Authors: Redouane Krini, Lutz Nuhn, Hicham El Mard Cheol Woo Ha, Yoondeok Han, Kwang-Sup Lee, Dong-Yol Yang, Jinsoo Joo, Rudolf Zentel

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To use Quantum Dots (QDs) in the two photon initiated polymerization technique (TPIP) for 3D patternings, QDs were modified on the surface with photosensitive end groups which are able to undergo a photopolymerization. We were able to fabricate fluorescent 3D lattice structures using photopatternable QDs by TPIP for photonic devices such as photonic crystals and metamaterials. The QDs in different diameter have different emission colors and through mixing of RGB QDs white light fluorescent from the polymeric structures has been created. Metamaterials are capable for unique interaction with the electrical and magnetic components of the electromagnetic radiation and for manipulating light it is crucial to have a negative refractive index. In combination with QDs via TPIP technique polymeric structures can be designed with properties which cannot be found in nature. This makes these artificial materials gaining a huge importance for real-life applications in photonic and optoelectronic. Understanding of interactions between nanoparticles and biological systems is of a huge interest in the biomedical research field. We developed a synthetic strategy of polymer functionalized nanoparticles for biomedical studies to obtain hybrid systems of QDs and copolymers with a strong binding network in an inner shell and which can be modified in the end through their poly(ethylene glycol) functionalized outer shell. These hybrid systems can be used as models for investigation of cell penetration and drug delivery by using measurements combination between CryoTEM and fluorescence studies.

Keywords: biomedical study models, lithography, photo induced polymerization, quantum dots

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Authors: Kenji Gwee

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In Singapore, the death penalty remains in active use for murder and drug trafficking of controlled drugs such as heroin. As such, the psychological assessment of defendants can often be of high stakes. The Test of Memory Malingering (TOMM) is employed by government psychologists to determine the degree of effort invested by defendants, which in turn inform on the veracity of overall psychological findings that can invariably determine the life and death of defendants. The purpose of this study was to find out if defendants facing the death penalty were more likely to invest less effort during psychological assessment (to fake bad in hopes of escaping the death sentence) compared to defendants facing lesser penalties. An archival search of all forensic cases assessed in 2012-2013 by Singapore’s designated forensic psychiatric facility yielded 186 defendants’ TOMM scores. Offence severity, coded into 6 rank-ordered categories, was analyzed in a one-way ANOVA with TOMM score as the dependent variable. There was a statistically significant difference (F(5,87) = 2.473, p = 0.038). A Tukey post-hoc test with Bonferroni correction revealed that defendants facing lower charges (Theft, shoplifting, criminal breach of trust) invested less test-taking effort (TOMM = 37.4±12.3, p = 0.033) compared to those facing the death penalty (TOMM = 46.2±8.1). The surprising finding that those facing death penalties actually invested more test taking effort than those facing relatively minor charges could be due to higher levels of cooperation when faced with death. Alternatively, other legal avenues to escape the death sentence may have been preferred over the mitigatory chance of a psychiatric defence.

Keywords: capital sentencing, offence severity, Singapore, Test of Memory Malingering

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Authors: Alabi Olufemi, Adeyanju Taiwo, Oloruntoba Oluwasegun, Adeleye Bobola, Alabi Oyekemi

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The pastoral system is a predominant form of cattle production in Nigeria, characterized by extensive grazing on communal lands. However, this system is challenged by various factors, including tick infestation, which significantly affects cattle health and welfare hence this investigation which aims to provide an in-depth understanding of tick infestation in the context of Nigerian pastoral systems, emphasizing its impact on cattle health and welfare. The country harbors a diverse array of tick species that affect cattle. These ticks belong to different genera, including Rhipicephalus, Amblyomma, and Hyalomma, among others. Each species has unique characteristics, life cycles, and host preferences, contributing to the complexity of tick infestation dynamics in pastoral settings. Tick infestation has numerous detrimental effects on cattle health. The direct effects include blood loss, anemia, skin damage due to feeding, and the transmission of pathogens that cause diseases such as anaplasmosis, babesiosis, and theileriosis. Indirectly, tick infestation can lead to reduced productivity, weight loss, and increased susceptibility to other diseases.The welfare of cattle in Nigerian pastoral systems is significantly impacted by tick infestation. Infested cattle often exhibit signs of distress, including restlessness, reduced grazing activity, and altered behavior. Furthermore, the discomfort caused by tick bites can lead to chronic stress, compromising the overall welfare of the animals. Effective tick control is crucial for mitigating the impact of infestation on cattle health and welfare. Strategies such as acaricide application, pasture management, genetic selection for tick resistance cattle, and vaccination against tick-borne diseases are commonly used. Tick infestation presents a significant challenge to cattle production under the pastoral system in Nigeria. It not only impacts cattle health but also compromises their welfare. Addressing the issue of tick infestation requires a multifaceted approach that integrates effective control strategies with sustainable management practices. Further research is needed to develop tailored interventions that account for the unique characteristics of Nigerian pastoral systems, ultimately ensuring the well-being and productivity of cattle in these settings.

Keywords: tick infestation, pastoral system, welfare, cattle

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Authors: Mahsa Taghavi

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In the treatment of breast cancer, tamoxifen is a regularly prescribed medication. The effect of tamoxifen on breast cancer patients' EMT pathways was studied. In this study to see if it had any effect on the cancer cells' resistance to tamoxifen and to look for specific miRNAs associated with EMT. In this work, we used continuous and integrated bioinformatics analysis to choose the optimal GEO datasets. Once we had sorted the gene expression profile, we looked at the mechanism of signaling, the ontology of genes, and the protein interaction of each gene. In the end, we used the GEPIA database to confirm the candidate genes. after that, I investigated critical miRNAs related to candidate genes. There were two gene expression profiles that were categorized into two distinct groups. Using the expression profile of genes that were lowered in the EMT pathway, the first group was examined. The second group represented the polar opposite of the first. A total of 253 genes from the first group and 302 genes from the second group were found to be common. Several genes in the first category were linked to cell death, focal adhesion, and cellular aging. Two genes in the second group were linked to cell death, focal adhesion, and cellular aging. distinct cell cycle stages were observed. Finally, proteins such as MYLK, SOCS3, and STAT5B from the first group and BIRC5, PLK1, and RAPGAP1 from the second group were selected as potential candidates linked to tamoxifen's influence on the EMT pathway. hsa-miR-1204 and hsa-miR-639 have a very close relationship with the candidates genes according to the node degrees and betweenness index. With this, the action of tamoxifen on the EMT pathway was better understood. It's important to learn more about how tamoxifen's target genes and proteins work so that we can better understand the drug.

Keywords: tamoxifen, breast cancer, bioinformatics analysis, EMT, miRNAs

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Authors: Xi Liu, Fan Yuan

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In the evolving landscape of physics-based machine learning (PBML), particularly within fluid dynamics and its applications in electromechanical engineering, robot vision, and robot learning, achieving precision and alignment with researchers' specific needs presents a formidable challenge. In response, this work proposes a methodology that integrates neural transformation with a modified smoothed particle hydrodynamics model for generating transformed 3D fluid simulations. This approach is useful for nanoscale science, where the unique and complex behaviors of viscoelastic medium demand accurate neurally-transformed simulations for materials understanding and manipulation. In electromechanical engineering, the method enhances the design and functionality of fluid-operated systems, particularly microfluidic devices, contributing to advancements in nanomaterial design, drug delivery systems, and more. The proposed approach also aligns with the principles of PBML, offering advantages such as multi-fluid stylization and consistent particle attribute transfer. This capability is valuable in various fields where the interaction of multiple fluid components is significant. Moreover, the application of neurally-transformed hydrodynamical models extends to manufacturing processes, such as the production of microelectromechanical systems, enhancing efficiency and cost-effectiveness. The system's ability to perform neural transfer on 3D fluid scenes using a deep learning algorithm alongside physical models further adds a layer of flexibility, allowing researchers to tailor simulations to specific needs across scientific and engineering disciplines.

Keywords: physics-based machine learning, robot vision, robot learning, hydrodynamics

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Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

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Amyotrophic lateral sclerosis (ALS) is a neurodegenerative disease caused by misfolding and aggregation of Cu, Zn superoxide dismutase (SOD1). The use of small molecules has been shown to stabilize the SOD1 dimer and preventing its dissociation and aggregation. In this study, we employed molecular docking, molecular dynamics simulation and surface plasmon resonance (SPR) to study the interactions between SOD1 and natural polyphenolic compounds. In order to explore the noncovalent interaction between SOD1 and natural polyphenolic compounds, molecular docking and molecular dynamic (MD) simulations were employed to gain insights into the binding modes and free energies of SOD1-polyphenolic compounds. MM/PBSA methods were used to calculate free energies from obtained MD trajectories. The compounds, Hesperidin, Ergosterol, and Rutin showed the excellent binding affinity in micromolar range with SOD1. Ergosterol and Hesperidin have the strongest binding affinity to SOD1 and was subjected to further characterization. Biophysical experiments using Circular Dichroism and Thioflavin T fluorescence spectroscopy results show that the binding of these two compounds can stabilize SOD1 dimer and inhibit the aggregation of SOD1. Molecular simulation results also suggest that these compounds reduce the dissociation of SOD1 dimers through direct interaction with the dimer interface. This study will be helpful to develop other drug-like molecules which may have the effect to reduce the aggregation of SOD1.

Keywords: amyotrophic lateral sclerosis, molecular dynamics simulation, surface plasmon resonance, superoxide dismutase

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