Search results for: iodine affinity

Authors: Ersumo Tessema, Bogale Girmaye Tamrat, Mohammed Burka

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Background: Hyperthyroidism is a common thyroid disorder especially in women and characterized by increased thyroid hormone synthesis and secretion. The disorder manifests predominantly as Graves’ disease in iodine-sufficient areas and has increasing prevalence in iodine-deficient countries in patients with nodular thyroid disease and following iodine fortification. In Ethiopia, the magnitude of the disorder is unknown and, in Africa, due to scarcity of resources, its management remains suboptimal. Objective: The aim of this study was to analyze the pattern and management of patients with hyperthyroidism at the United Vision Medical Services Center, Addis Ababa between August 30, 2013, and February 1, 2018. Patients and methods: The study was a retrospective analysis of medical records of all patients with hyperthyroidism at the United Vision Private Medical Services Center, Addis Ababa. A questionnaire was filled out; the collected data entered into a computer and statistically analyzed using the SPSS package. The results were tabulated and discussed with literature review. Results: A total of 589 patients were included in this study. The median age was 40 years, and the male to female ratio was 1.0:7.9. Most patients (93%) presented with goiter and the associated features of toxic goiter except weight loss, sweating and tachycardia were uncommon. Majority of patients presented more than two years after the onset of their presenting symptoms. The most common physical finding (91%), as well as diagnosis, was toxic nodular goiter. The most frequent (83%) derangement in the thyroid function tests was a low thyroid-stimulating hormone, and the most commonly (94%) used antithyroid drug was a propylthiouracil. The most common (96%) surgical procedure in 213 patients was a near-total thyroidectomy with a postoperative course without incident in 92% of all the patients. Conclusion: The incidence and prevalence of hyperthyroidism are apparently on the increase in Addis Ababa, which may be related to the existing severe iodine-deficiency and or the salt iodation program (iodine-induced hyperthyroidism). Hyperthyroidism predominantly affects women and, in surgical services, toxic nodular goiter is more common than diffuse goiter, and the treatment of choice in experienced hands is a near-total thyroidectomy.

Keywords: Ethiopia, grave’s disease, hyperthyroidism, toxic nodular goiter

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Authors: S. A. Jumare, A. O. Tijani, M. F. Siraj, B. V. Babatunde

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This research investigated the comparative analysis of oil extracted from cotton and watermelon seeds using solvent extraction process. Normal ethyl-ether was used as solvent in the extraction process. The AOAC method of Analysis was employed in the determination of the physiochemical properties of the oil. The chemical properties of the oil determined include the saponification value, free fatty acid, iodine value, peroxide value and acid value. The physical properties of the oil determined include specific gravity, refractive index, colour, odour, taste and pH. The value obtained for cottonseed oil are saponification value (187mgKOH/g), free fatty acid (5.64mgKOH/g), iodine value (95.2g/100), peroxide value (9.33meq/kg), acid value (11.22mg/KOH/g), pH value (4.62), refractive index (1.46), and specific gravity (0.9) respectively, it has a bland odour, a reddish brown colour and a mild taste. The values obtained for watermelon seed oil are saponification value (83.3mgKOH/g), free fatty acid (6.58mg/KOH/g), iodine value (122.6g/100), peroxide value (5.3meq/kg), acid value (3.74mgKOH/g), pH value (6.3), refractive index (1.47), and specific gravity (0.9) respectively, it has a nutty flavour, a golden yellow colour and a mild taste. From the result obtained, it shows that cottonseed oil has high acid value which shows the stability of the oil and its stability to rancidity. Consequently, watermelon seed oil is order wise.

Keywords: extraction, solvent, cotton seeds, watermelon seeds

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Authors: Liang Ming Zhong, Yu Zhong, Wen Zhong, Fei Fei Yin

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Trinary affinity is a description of existence: every object exists as it is known and spoken of, in a system of 2 differences (denoted dif1, dif₂) and 1 similarity (Sim), equivalently expressed as dif₁ / Sim / dif₂ and kn / 0 / tkn (kn = the known, tkn = the 'to be known', 0 = the zero point of knowing). They are mathematically verified and illustrated in this paper by the arrangement of all integers onto 3 columns, where each number exists as a difference in relation to another number as another difference, and the 2 difs as arbitrated by a third number as the Sim, resulting in a trinary affinity or trinity of 3 numbers, of which one is the known, the other the 'to be known', and the third the zero (0) from which both the kn and tkn are measured and specified. Consequently, any number is horizontally specified either as 3n, or as '3n – 1' or '3n + 1', and vertically as 'Cn + c', so that any number seems to occur at the intersection of its X and Y axes and represented by its X and Y coordinates, as any point on Earth’s surface by its latitude and longitude. Technically, i) primes are viewed and treated as progenitors, and composites as descending from them, forming families of composites, each capable of being measured and specified from its own zero called in this paper the realistic zero (denoted 0r, as contrasted to the mathematic zero, 0m), which corresponds to the constant c, and the nature of which separates the composite and prime numbers, and ii) any number is considered as having a magnitude as well as a position, so that a number is verified as a prime first by referring to its descriptive formula and then by making sure that no composite number can possibly occur on its position, by dividing it with factors provided by the composite number formulas. The paper consists of 3 parts: 1) a brief explanation of the trinary affinity of things, 2) the 8 formulas that represent ALL the primes, and 3) families of composite numbers, each represented by a formula. A composite number family is described as 3n + f₁‧f₂. Since there are an infinitely large number of composite number families, to verify the primality of a great probable prime, we have to have it divided with several or many a f₁ from a range of composite number formulas, a procedure that is as laborious as it is the surest way to verifying a great number’s primality. (So, it is possible to substitute planned division for trial division.)

Keywords: trinary affinity, difference, similarity, realistic zero

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Authors: Nurudeen Afolami Ayeni, Kasali Adewale Bello

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Study of the effect of dye-resin complexation on the degree of dye absorption were carried out using Procion Blue MX-R to dye cotton fabric in the presence hexamethylol melamine (MR6) and its phosphate derivative (MPR4) for resination. The highest degree of dye exhaustion was obtained at 400C for 1 hour with the resinated fabric showing more affinity for the dye than the ordinary fibre. Improved fastness properties was recorded which show a relatively higher stability of dye-resin complex formed in the fibre.

Keywords: affinity, cotton, dyeing, reactive dye, resination

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Authors: Muhammad R. Islam, Mohammad Dalour H. Beg, Saidatul S. Jamari

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Considering palm oil as non-drying oil owing to its low iodine value, an attempt was taken to increase the unsaturation in the fatty acid chains of palm oil for the preparation of alkyds. To increase the unsaturation in the palm oil, sulphuric acid (SA) and para-toluene sulphonic acid (PTSA) was used prior to alcoholysis for the dehydration process. The iodine number of the oil samples was checked for the unsaturation measurement by Wijs method. Alkyd resin was prepared using the dehydrated palm oil by following alcoholysis and esterification reaction. To improve the film properties 0.5 wt% multi-wall carbon nano tubes (MWCNTs) were used to manufacture polymeric film. The properties of the resins were characterized by various physico-chemical properties such as density, viscosity, iodine value, acid value, saponification value, etc. Structural elucidation was confirmed by Fourier transform of infrared spectroscopy and proton nuclear magnetic resonance; surfaces of the cured films were observed by scanning electron microscopy. In addition, pencil hardness and chemical resistivity was also measured by using standard methods. The effect of enhancement of the unsaturation in the fatty acid chain found significant and motivational. The resin prepared with dehydrated palm oil showed improved properties regarding hardness and chemical resistivity testing. The incorporation of MWCNTs enhanced the thermal stability and hardness of the films as well.

Keywords: alkyd resin, nano-coatings, dehydration, palm oil

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Authors: Helio Arthur Reis Irigaray, Fabricio Stocker

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This study aims to discover the extent to which affinity groups effectively act to combat inequalities, promote diversity, and contribute to the inclusion of non-hegemonic groups in the work environment. To this end, we have built empirical research, in which we interviewed 36 leaders and members of the collectives of non-hegemonic groups, namely women, blacks, and LGBTQ. With the proper authorization of the participants, their interviews were transcribed and submitted for critical analysis of the discourse. The field revealed that collectives are the result of the articulation of non-hegemonic groups, which create and participate in legitimate and institutional spaces to promote diversity. We also identified that diversity actions have happened as a market trend and reproduced mimetically. As the largest companies implement these actions, they become benchmarking and thus create a flow that is reproduced by other companies. However, there is no effective change in the structures that could promote inclusion and belonging. We state that a diverse group of employees are not enough to claim that the organization is diverse and inclusive. There remains much more to discuss and delve into deeply, including gender, diversity, and intersectionality.

Keywords: diversity, inclusion, collectives, affinity groups, employee resource groups

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Authors: Anis Al-Yakhiri

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Introduction: The World Health Organization (WHO) classifies malignant epithelial thyroid tumors into four major groups (papillary, follicular, medullar and undifferentiated) . Papillary thyroid carcinoma (PTC) is the most common type, for about eight out of ten thyroid cancers belong to this histological type. Radioactive iodine (RAI) is considered effective for patients with total or nearly total thyroidectomy, but the beneficial effects of RAI are still controversial. War conditions forced us to study alternative methods of using radioactive iodine in the treatment of patients with PTC. Material and methods: Between January 2014 and June 2021, in Al-Yakhiri hospital, 57 Total Thyroidectomy with Radical BilateralNeckDissection (RBND) were performed, 50 for malignant disease,7 for false positive cytology.RBND involves surgical clearance of Levels II-VI. Mean age was 40.7 years old and 92% of the patients were female. 7(14%) patients had hypothyroidism which required preoperative thyroid hormone treatment. The Thyroid Stimulating Hormone- Suppression Therapy (TSH-ST) immediately started after RBND for mostpatients on the first day. It consisted in reducing the level of TSH< 0.1 mIU/L. Results: The Apron flap was used on most operations (40)80% and with lateral extensions had 10(20%). RBND involves surgical clearance of Levels II-VI performed in all operated patients, besides that, 4(8%) of them had resection of sternocleidomastoid muscle (SCM) and accessory nerve (XIn) and internal jugular vein (IJV) withclearance of Levels IB. The PTC was the most common 80.9% (38 patients from 47)by histopathological report. and 4(8%) patients of 50 had resection of sternocleidomastoid muscle (SCM) and accessory nerve (XIn) and internal jugular vein (IJV). The postoperative mortality rate not observed (0%). The postoperative morbidity rate was 22.8% (n =13).Seroma(8.7%),Hypocalcimia(7%), Wound infection(5.3%), Bleeding(1.8%). To suppress TSH and growth of any residual thyroid theTSH-ST (levothyroxine150 – 600mcg)was performed in all patients 57(100%) on the first day afterRBND. We tracked the results of treatment for two years in 30 patients with PTC, only 3 of them received radioactive iodine abroad. Biennial Recurrence rate for PTC appeared in one woman (2%), who had RAI postoperatively in the form of neck lymph nodes metastasis. Conclusion: For patients with PTC, thyroidectomy plus prophylacticRBND is a safe and efficient procedure and it results in lower recurrence rate. Postoperative treatment with exogenous thyroid hormone in doses sufficient to suppress TSH (not less than 150mcg), decreases incidence of recurrence. Total Thyroidectomy with RBND followed by TSH-ST, in our opinion, applicable optimal treatment scheme care for this patient population.

Keywords: thyroid cancer, Yemen war, absence of radioactive iodine, neck dissection, surgery results

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Authors: Asma Gherib, Imen Merzougui, Cherifa Henchiri

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This present study has allowed to evaluate the physico chemical characteristics, fatty acid composition and the hypolipidemic effect of Oleaster oil Olea europea var. Oleaster, from the area of El Kala, "Eastern Algeria" on rats "Wistar albinos". The physico chemical characteristics: acidity (0,73%), peroxide value (14, 16 meqO2/kg oil) and iodine value (74,08 g iodine/100 g of oil) are consistent with international standards. The dosage of FA revealed a wealth of oil with UFA (76,7%), mainly composed of 65.43% of MUFA whose major fatty acid is oleic acid (63,57%). The experiment on rats receiving a diet rich in saturated fats and hydrogenated oils revealed that the consumption of Oleaster oil at the dose of 10 g and 20 g for 15 and 30 days improves plasma lipid profile by decreasing the rates of TC, TG, TL, and LDL-C with an increase in the rate of HDL-C serum. The importance of these effects depends on the dose and period of treatment.

Keywords: oleaster oil, fatty acid, Olea europea, oleic acid, lipid profile

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Authors: Acacia A. Salomão, Willian L. Gomes da Silva, Gustavo G. Shimamoto, Matthieu Tubino

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Biodiesel physical and chemical properties depend on the raw material composition used in its synthesis. Saturated fatty acid esters confer high oxidative stability, while unsaturated fatty acid esters improve the cold flow properties. In this study, an alternative vegetal source - the macauba kernel oil - was used in the biodiesel synthesis instead of conventional sources. Macauba can be collected from native palm trees and is found in several regions in Brazil. Its oil is a promising source when compared to several other oils commonly obtained from food products, such as soybean, corn or canola oil, due to its specific characteristics. However, the usage of biodiesel made from macauba oil alone is not recommended due to the difficulty of producing macauba in large quantities. For this reason, this project proposes the usage of blends of the macauba oil with conventional oils. These blends were prepared by mixing the macauba biodiesel with biodiesels obtained from soybean, corn, and from residual frying oil, in the following proportions: 20:80, 50:50 e 80:20 (w/w). Three parameters were evaluated, using the standard methods, in order to check the quality of the produced biofuel and its blends: oxidative stability, cold filter plugging point (CFPP), and iodine value. The induction period (IP) expresses the oxidative stability of the biodiesel, the CFPP expresses the lowest temperature in which the biodiesel flows through a filter without plugging the system and the iodine value is a measure of the number of double bonds in a sample. The biodiesels obtained from soybean, residual frying oil and corn presented iodine values higher than 110 g/100 g, low oxidative stability and low CFPP. The IP values obtained from these biodiesels were lower than 8 h, which is below the recommended standard value. On the other hand, the CFPP value was found within the allowed limit (5 ºC is the maximum). Regarding the macauba biodiesel, a low iodine value was observed (31.6 g/100 g), which indicates the presence of high content of saturated fatty acid esters. The presence of saturated fatty acid esters should imply in a high oxidative stability (which was found accordingly, with IP = 64 h), and high CFPP, but curiously the latter was not observed (-3 ºC). This behavior can be explained by looking at the size of the carbon chains, as 65% of this biodiesel is composed by short chain saturated fatty acid esters (less than 14 carbons). The high oxidative stability and the low CFPP of macauba biodiesel are what make this biofuel a promising source. The soybean, corn and residual frying oil biodiesels also have low CFPP, but low oxidative stability. Therefore the blends proposed in this work, if compared to the common biodiesels, maintain the flow properties but present enhanced oxidative stability.

Keywords: biodiesel, blends, macauba kernel oil, stability oxidative

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Authors: Vladimir Simovic, Matija Varga, Tonco Marusic

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This research paper shows matrix technology models and examples of information systems in education (in the Republic of Croatia and in the Germany) in support of business, education (when learning and teaching) and e-learning. Here we researched and described the aims and objectives of the main process in education and technology, with main matrix classes of data. In this paper, we have example of matrix technology with detailed description of processes related to specific data classes in the processes of education and an example module that is support for the process: ‘Filling in the directory and the diary of work’ and ‘evaluation’. Also, on the lower level of the processes, we researched and described all activities which take place within the lower process in education. We researched and described the characteristics and functioning of modules: ‘Fill the directory and the diary of work’ and ‘evaluation’. For the analysis of the affinity between the aforementioned processes and/or sub-process we used our application model created in Visual Basic, which was based on the algorithm for analyzing the affinity between the observed processes and/or sub-processes.

Keywords: designing, education management, information systems, matrix technology, process affinity

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Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

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In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

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Authors: Chien-Wan Hun, Shao-Fu Chang, Chien-Chon Chen, Ker-Jer Huang

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This study presents how to use a high-efficiency process for producing cesium iodide (CsI) crystal columns by rapid heating method. In the past, the heating rate of the resistance wire heating furnace was relatively slow and excessive iodine and CsI vapors were therefore generated during heating. Because much iodine and CsI vapors are produced during heating process, the composition of CsI crystal columns is not correct. In order to enhance the heating rate, making CsI material in the heating process can quickly reach the melting point temperature. This study replaced the traditional type of external resistance heating furnace with halogen-type quartz heater, and then, CsI material can quickly reach the melting point. Eventually, CsI melt can solidify in the anodic aluminum template forming CsI crystal columns.

Keywords: cesium iodide, high efficiency, vapor, rapid heating, crystal column

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Authors: Latifeh Navidpour, Shabnam Shabani, Alireza Heidari, Manouchehr Bashiri, Azadeh Ebrahim-Habibi, Soraya Shahhosseini, Hamed Shafaroodi, Sayyed Abbas Tabatabai, Mahsa Toolabi

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A new series of 5-(2-aryloxy-4-nitrophenyl)-4H-1,2,4-triazoles and 5-(2-aryloxy-3-pyridyl)-4H-1,2,4-triazoles, possessing C-3 thio or alkylthio substituents, was synthesized and evaluated for their benzodiazepine receptor affinity and anti-seizure activity. These analogues revealed similar to significantly superior affinity to GABAA/ benzodiazepine receptor complex (IC50 values of 0.04–4.1 nM), relative to diazepam as the reference drug (IC50 value of 2.4 nM). To determine the onset of anti-seizure activity, the time-dependent effectiveness of i.p. administration of compounds on pentylenetetrazole induced seizure threshold was studied and a very good relationship was observed between the lipophilicity (cLogP) and onset of action of studied analogues (r2 = 0.964). The minimum effective dose of the compounds, determined at the time the analogues showed their highest activity, was demonstrated to be 0.025–0.1 mg/kg, relative to diazepam (0.025 mg/kg).

Keywords: 1, 2, 4-triazole, flexible benzodiazepines, GABAA/bezodiazepine receptor complex, onset of action, PTZ induced seizure threshold

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Authors: Navneet Sharma, Himanshu Ojha, Dharam Pal Pathak, Rakesh Kumar Sharma

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Radio-nuclides decontamination is an important task because any extra second of deposition leads to deleterious health effects. We had developed and characterise nanoemulsion of p-tertbutylcalix[4]arens using phase inversion temperature (PIT) method and evaluate its decontamination efficacy (DE). The solubility of the drug was determined in various oils and surfactants. Nanoemulsion developed with an HLB value of 11 and different ratios of the surfactants 10% (7:3, w/w), oil (20%, w/w), and double distilled water (70%) were selected. Formulation was characterised by multi-photon spectroscopy and parameters like viscosity, droplet size distribution, zeta potential and stability were optimised. In vitro and Ex vivo decontamination efficacy (DE) was evaluated against Technetium-99m, Iodine-131, and Thallium-201 as radio-contaminants applied over skin of Sprague-Dawley rat and human tissue equivalent model. Contaminants were removed using formulation soaked in cotton swabs at different time intervals and whole body imaging and static counts were recorded using SPECT gamma camera before and after decontamination attempt. Data were analysed using one-way analysis of variance (ANOVA) and was found to be significant (p <0.05). DE of the nanoemulsion loaded with p-tertbutylcalix[4]arens was compared with placebo and recorded to be 88±5%, 90±3% and 89±3% for 99mTc, 131I and 201Tl respectively. Ex-vivo complexation study of p-tertbutylcalix[4]arene nanoemulsion with surrogate nuclides of radioactive thallium and Iodine, were performed on rat skin mounted on Franz diffusion cell using high-resolution sector field inductively coupled plasma mass spectroscopy (HR-SF-ICPMS). More than 90% complexation of the formulation with these nuclides was observed. Results demonstrate that the prepared nanoemulsion formulation was found efficacious for the decontamination of radionuclides from a large contaminated population.

Keywords: p-tertbutylcalix[4]arens, skin decontamination, radiological emergencies, nanoemulsion, iodine-131, thallium-201

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Authors: Jay Ananth

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The drug discovery process currently requires numerous years of clinical testing as well as money just for a single drug to earn FDA approval. For drugs that even make it this far in the process, there is a very slim chance of receiving FDA approval, resulting in detrimental hurdles to drug accessibility. To minimize these inefficiencies, numerous studies have implemented computational methods, although few computational investigations have focused on a crucial feature of drugs: lipophilicity. Lipophilicity is a physical attribute of a compound that measures its solubility in lipids and is a determinant of drug efficacy. This project leverages Artificial Intelligence to predict the impact of a drug’s lipophilicity on its performance by accounting for factors such as binding affinity and toxicity. The model predicted lipophilicity and binding affinity in the validation set with very high R² scores of 0.921 and 0.788, respectively, while also being applicable to a variety of target receptors. The results expressed a strong positive correlation between lipophilicity and both binding affinity and toxicity. The model helps in both drug development and discovery, providing every pharmaceutical company with recommended lipophilicity levels for drug candidates as well as a rapid assessment of early-stage drugs prior to any testing, eliminating significant amounts of time and resources currently restricting drug accessibility.

Keywords: drug discovery, lipophilicity, ligand-receptor interactions, machine learning, drug development

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Authors: Ankit Kargeti, Ravikant Shrivastav, Tabish Rasheed

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The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.

Keywords: density functional theory, DFT, density functional theory, nanostructures, HOMO-LUMO, density of states

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Authors: Hari Bezwada, Michelle Cheon, Ryan Divan, Hannah Escritor, Michelle Kagramian, Isha Korgaonkar, Maya MacAdams, Udgita Pamidigantam, Richard Pilny, Eleanor Race, Angadh Singh, Nathan Zhang, LeeAnn Nguyen, Fina Liotta

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Malaria is a deadly disease caused by the Plasmodium parasite, which continues to develop resistance to current antimalarial drugs. In this research project, the effectiveness of numerous thiazole derivatives was explored in inhibiting the PfPKG, a crucial part of the Plasmodium life cycle. This study involved the synthesis of six thiazole-derived amides to inhibit the PfPKG pathway. Nuclear Magnetic Resonance (NMR) spectroscopy and Infrared (IR) spectroscopy were used to characterize these compounds. Furthermore, AutoDocking software was used to predict binding affinities of these thiazole-derived amides in silico. In silico, compound 6 exhibited the highest predicted binding affinity to PfPKG, while compound 5 had the lowest affinity. Compounds 1-4 displayed varying degrees of predicted binding affinity. In-vitro, it was found that compound 4 had the best percent inhibition, while compound 5 had the worst percent inhibition. Overall, all six compounds had weak inhibition (approximately 30-39% at 10 μM), but these results provide a foundation for future drug discovery experiments.

Keywords: Medicinal Chemistry, Malaria, drug discovery, PfPKG, Thiazole, Plasmodium

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Authors: A. Nusrath Unissa, Sameer Hassan, Luke Elizabeth Hanna

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Altered drug binding may be an important factor in isoniazid (INH) resistance, rather than major changes in the enzyme’s activity as a catalase or peroxidase (KatG). The identification of structural or functional defects in the mutant KatGs responsible for INH resistance remains as an area to be explored. In this connection, the differences in the binding affinity between wild-type (WT) and mutants of KatG were investigated, through the generation of three mutants of KatG, Ser315Thr [S315T], Ser315Asn [S315N], Ser315Arg [S315R] and a WT [S315]) with the help of software-MODELLER. The mutants were docked with INH using the software-GOLD. The affinity is lower for WT than mutant, suggesting the tight binding of INH with the mutant protein compared to WT type. These models provide the in silico evidence for the binding interaction of KatG with INH and implicate the basis for rationalization of INH resistance in naturally occurring KatG mutant strains of Mycobacterium tuberculosis.

Keywords: Mycobacterium tuberculosis, KatG, INH resistance, mutants, modelling, docking

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Authors: Vishal Raj, Noorhan Abbas

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Ambiguity in NLP (Natural language processing) refers to the ability of a word, phrase, sentence, or text to have multiple meanings. This results in various kinds of ambiguities such as lexical, syntactic, semantic, anaphoric and referential am-biguities. This study is focused mainly on solving the issue of Lexical ambiguity. Word Sense Disambiguation (WSD) is an NLP technique that aims to resolve lexical ambiguity by determining the correct meaning of a word within a given context. Most WSD solutions rely on words for training and testing, but we have used lemma and Part of Speech (POS) tokens of words for training and testing. Lemma adds generality and POS adds properties of word into token. We have designed a novel method to create an affinity matrix to calculate the affinity be-tween any pair of lemma_POS (a token where lemma and POS of word are joined by underscore) of given training set. Additionally, we have devised an al-gorithm to create the sense clusters of tokens using affinity matrix under hierar-chy of POS of lemma. Furthermore, three different mechanisms to predict the sense of target word using the affinity/similarity value are devised. Each contex-tual token contributes to the sense of target word with some value and whichever sense gets higher value becomes the sense of target word. So, contextual tokens play a key role in creating sense clusters and predicting the sense of target word, hence, the model is named Contextual SenSe Model (CSM). CSM exhibits a noteworthy simplicity and explication lucidity in contrast to contemporary deep learning models characterized by intricacy, time-intensive processes, and chal-lenging explication. CSM is trained on SemCor training data and evaluated on SemEval test dataset. The results indicate that despite the naivety of the method, it achieves promising results when compared to the Most Frequent Sense (MFS) model.

Keywords: word sense disambiguation (wsd), contextual sense model (csm), most frequent sense (mfs), part of speech (pos), natural language processing (nlp), oov (out of vocabulary), lemma_pos (a token where lemma and pos of word are joined by underscore), information retrieval (ir), machine translation (mt)

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Authors: Anjani Kumar Tiwari, Neelam Kumari, Anil Mishra

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The 18-kDa translocator protein (TSPO) previously called as peripheral benzodiazepine receptor, is proven biomarker for variety of neuroinflammation. TSPO is tryptophane rich five transmembranal protein found on outer mitochondrial membrane of steroid synthesising and immunomodulatory cells. In case of neuronal damage or inflammation the expression level of TSPO get upregulated as an immunomodulatory response. By utilizing Benzoxazolone as a basic scaffold, series of TSPO ligands have been designed followed by their screening through in silico studies. Synthesis has been planned by employing convergent methodology in six high yielding steps. For the synthesized ligands the ‘in vitro’ assay was performed to determine the binding affinity in term of Ki. On ischemic rat brain, autoradiography studies were also carried to check the specificity and affinity of the designed radiolabelled ligand for TSPO.Screening was performed on the basis of GScore of CADD based schrodinger software. All the modified and better prospective compound were successfully carried out and characterized by spectroscopic techniques (FTIR, NMR and HRMS). In vitro binding assay showed best binding affinity Ki = 6.1+ 0.3 for TSPO over central benzodiazepine receptor (CBR) Ki > 200. ARG studies indicated higher uptake of two analogues on the lesion side compared with that on the non-lesion side of ischemic rat brains. Displacement experiments with unlabelled ligand had minimized the difference in uptake between the two sides which indicates the specificity of the ligand towards TSPO receptor.

Keywords: TSPO, PET, imaging, Acetamidobenzoxazolone

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Authors: Stephy Saavedra, Annsy C. Arredondo, Gisele Monteiro, Adalberto Pessoa Jr, Carol N. Flores-Fernandez, Amparo I. Zavaleta

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L-asparaginase from bacterial sources is used in leukemic treatment and food industry. This enzyme is classified based on its affinity towards L-asparagine and L-glutamine. Likewise, ansZ genes express L-asparaginase with higher affinity to L-asparagine. The aim of this work was to clone and express of ansZ gene from Bacillus sp. CH11 isolated from Chilca salterns in Peru. The gene encoding L-asparaginase was cloned into pET15b vector and transformed in Escherichia coli BL21 (DE3) pLysS. The expression was carried out in a batch culture using LB broth and 0.5 mM IPTG. The recombinant L-asparaginase showed a molecular weight of ~ 39 kDa by SDS PAGE and a specific activity of 3.19 IU/mg of protein. The cloning and expression of ansZ gene from this halotolerant Bacillus sp. CH11 allowed having a biological input to improve a future scaling-up.

Keywords: ansZ gene, Bacillus sp, Chilca salterns, recombinant L-asparaginase

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Authors: Nwadike Emmanuel Chinagoron, Achebe Chukwunonso, Ezeliora Chukwuemeka Daniel, Azaka Onyemazuwa Andrew

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In this research work, the process of biodiesel production in a pilot plant was studied using cow tallow as raw material, methanol as the solvent and potassium hydroxide as catalysts. The biodiesel quality was determined by characterization. The tallow used in the production had a molecular weight of 860g. Its oil had a density value of 0.8g/ml, iodine value of 63.45, viscosity at 300C was 9.83pas, acid value was 1.96, free fatty acid (FFA) of 0.98%, saponification value of 82.75mleq/kg, specific gravity of 0.898, flash point of 1100C, cloud point of 950C and Calorific value also called Higher Heating Value (HHV) of 38.365MJ/Kg. The produced biodiesel had a density of 0.82g/ml, iodine value of 126.9, viscosity of 4.32pas at 300C, acid value of 0.561, FFA of 0.2805%, saponification value of 137.45 mleq/kg.Flash point, cloud point and centane number of the biodiesel produced are 1390C, 980C and 57.5 respectively, with fat content, protein content, ash content, moisture content, fiber content and carbohydrate content values of 10%, 2.8%, 5%, 5%, 20%, and 37.2% respectively. The biodiesel higher heating values (calorific values) when estimated from viscosity, density and flash points were 41.4MJ/Kg, 63.8MJ/Kg, and 34.6MJ/Kg respectively. The biodiesel was blended with conventional diesel. The blend B-10 had values of 1320C and 960C for flash and cloud points, with Calorific value (or HHV) of 34.6 MJ/Kg (when estimated from its Flash point) and fat content, protein content, ash content, moisture content, fiber content and carbohydrate content values of 5%, 2.1%,10%, 5%, 15%, and 62.9% respectively.

Keywords: biodiesel, characterization, cow-tallow, cetane rating

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Authors: Siegfried Berhimpon, Jein Dangeubun, Sandra Baulu, Rene Ch. Kepel

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In Indonesia, macro-alga is known as seaweeds or rumput laut and sea grass or lamun, and have been used as vegetables and medicine since long time ago. This studies have been done, to collect data about utilization of seaweed and sea grass as food or medicine in Eastern Indonesia. Six regencies in two provinces have been chosen as sampling areas i.e. South-East Maluku, West-East Maluku, and Aru in province of Maluku; and Sangihe, Sitaro, and Minahasa in province of North Sulawesi. The results shown that in the pass, seaweeds and sea grass have been widely used as food and medicine, and there are similarity between one area and other areas in species and in the way to prepare or to cook the food. Ten species of alga and 2 species of sea grass were consumed as vegetables and desert, and one species of sea grass was used for traditional medicine. Nowadays, because of easier to get terrestrial vegetables, the people in the coastal area rarely consumed marine vegetables, and if there are no attempt to promote and to socialize the custom, the habits trend to disappear. Environmental degradation was another caused has been identified. Seaweed contained high content of Iodine and dietary fiber, therefore, this food can overcomes the problem of iodine deficiency, and to supply an exotic high-fiber foods. In addition, by consuming seaweeds, marine culture industry will be developed, especially in the number of species seaweeds to be cultivated.

Keywords: ethno-botany, seaweed, sea grass, exotic food

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Authors: Nicole C. Valdez, Vincent L. Borromeo, Conrad C. Chong, Ahmad F. Mazahery

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Breast cancer is the most prevalent cancer worldwide, where the majority of cases are estrogen-receptor positive and involve 2 receptor proteins. The binding of estrogen to estrogen receptor alpha (ERα) promotes breast cancer growth, while it's binding to estrogen-receptor beta (ERβ) inhibits tumor growth. While natural products have been a promising source of chemotherapeutic agents, the challenge remains in finding a bioactive compound that specifically targets cancer cells, minimizing side effects on normal cells. Flavonoids are natural products that act as phytoestrogens and induce the same response as estrogen. They are able to compete with estrogen for binding to ERα; however, it has a higher binding affinity for ERβ. Their abundance in nature and low toxicity make them a potential candidate for breast cancer treatment. This study aimed to determine which particular flavonoids can specifically recognize ERβ and potentially be used for breast cancer treatment through molecular docking. A total of 206 flavonoids comprised of 97 isoflavones and 109 flavanones were collected from ZINC15, while the 3D structures of ERβ and ERα were obtained from Protein Data Bank. These flavonoid subclasses were chosen as they bind more strongly to ERs due to their chemical structure. The structures of the flavonoid ligands were converted using Open Babel, while the estrogen receptor protein structures were prepared using Autodock MGL Tools. The optimal binding site was found using BIOVIA Discovery Studio Visualizer before docking all flavonoids on both ERβ and ERα through Autodock Vina. Genistein is a flavonoid that exhibits anticancer effects by binding to ERβ, so its binding affinity was used as a baseline. Eriodictyol and 4”,6”-Di-O-Galloylprunin both exceeded genistein’s binding affinity for ERβ and was lower than its binding affinity for ERα. Of the two, eriodictyol was pursued due to its antitumor properties on a lung cancer cell line and on glioma cells. It is able to arrest the cell cycle at the G2/M phase by inhibiting the mTOR/PI3k/Akt cascade and is able to induce apoptosis via the PI3K/Akt/NF-kB pathway. Protein pathway and gene analysis were also conducted using ChEMBL and PANTHER and it was shown that eriodictyol might induce anticancer effects through the ROS1, CA7, KMO, and KDM1A genes which are involved in cell proliferation in breast cancer, non-small cell lung cancer, and other diseases. The high binding affinity of eriodictyol to ERβ, as well as its potential affected genes and antitumor effects, therefore, make it a candidate for the development of new breast cancer treatment. Verification through in vitro experiments such as checking the upregulation and downregulation of genes through qPCR and checking cell cycle arrest using a flow cytometry assay is recommended.

Keywords: breast cancer, estrogen receptor, flavonoid, molecular docking

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Authors: Karolis Leonavičius, Dalius Kučiauskas, Dangiras Lukošius, Arnoldas Jasiūnas, Kostas Zdanys, Rokas Stanislovas, Emilis Gegevičius, Žana Kapustina, Juozas Nainys

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Screening throughput is a common bottleneck in many research areas, including functional genomics, drug discovery, and directed evolution. High-throughput screening techniques can be classified into two main categories: (i) affinity-based screening and (ii) functional screening. The first one relies on binding assays that provide information about the affinity of a test molecule for a target binding site. Binding assays are relatively easy to establish; however, they reveal no functional activity. In contrast, functional assays show an effect triggered by the interaction of a ligand at a target binding site. Functional assays might be based on a broad range of readouts, such as cell proliferation, reporter gene expression, downstream signaling, and other effects that are a consequence of ligand binding. Screening of large cell or gene libraries based on direct activity rather than binding affinity is now a preferred strategy in many areas of research as functional assays more closely resemble the context where entities of interest are anticipated to act. Droplet sorting is the basis of high-throughput functional biological screening, yet its applicability is limited due to the technical complexity of integrating high-performance droplet analysis and manipulation systems. As a solution, the Droplet Genomics Styx platform enables custom droplet sorting workflows, which are necessary for the development of early-stage or complex biological therapeutics or industrially important biocatalysts. The poster will focus on the technical design considerations of Styx in the context of its application spectra.

Keywords: functional screening, droplet microfluidics, droplet sorting, dielectrophoresis

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Authors: H. Tounsadi, A. Khalidi, M. Abdennouri, N. Barka

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The objective of this study was to produce high quality activated carbons from Diplotaxis harra biomass by potassium hydroxide activation and their application for heavy metals removal. To reduce the number of experiments, full factorial experimental design at two levels were carried out to occur optimal preparation conditions and better conditions for the removal of cadmium and cobalt ions from aqueous solutions. The influence of different variables during the activation process, such as carbonization temperature, activation temperature, activation time and impregnation ratio (g KOH/g carbon) have been investigated, and the best production conditions were determined. The experimental results showed that removal of cadmium and cobalt ions onto activated carbons was more sensitive to methylene blue index instead of iodine number. Although, the removal of cadmium and cobalt ions is more influenced by activation temperature with a negative effect followed by the impregnation ratio with a positive impact. Based on the statistical data, the best conditions for the removal of cadmium and cobalt by prepared activated carbons have been established. The maximum iodine number and methylene blue index obtained under these conditions and the greater sorption capacities for cadmium and cobalt were investigated. These sorption capacities were greater than those of a commercial activated carbon used in water treatment.

Keywords: activated carbon, cadmium, cobalt, Diplotaxis harra, experimental design, potassium hydroxide

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Authors: Granch Berhe Tseghai, Lodrick Wangatia Makokha

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Cotton dyeing using reactive dyes is one of the major water polluter; this is due to large amount of dye and salt remaining in effluent. Recent adverse climate change and its associated effect to human life have lead to search for more sustainable industrial production. Cationization of cotton to improve its affinity for reactive dye has been earmarked as a major solution for dyeing of cotton with no or less salt. Synthetic cationizing agents of ammonium salt have already been commercialized. However, in nature there are proteinous products which are rich in amino and ammonium salts which can be carefully harnessed to be used as cationizing agent for cotton. The hoofs and horns have successfully been used to cationize cotton so as to improve cotton affinity to the dye. The cationization action of the hoof and horn extract on cotton was confirmed by dyeing the pretreated fabric without salt and comparing it with conventionally dyed and untreated salt free dyed fabric. UV-VIS absorption results showed better dye absorption (62.5% and 50% dye bath exhaustion percentage for cationized and untreated respectively) while K/S values of treated samples were similar to conventional sample.

Keywords: cationization, cotton, proteinous products, reactive dyes

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Authors: Anna Kolanowska, Anna Kuziel, Sławomir Boncel

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Carbon nanotubes (CNTs) represent a combination of lightness and nanoscopic size with high tensile strength, excellent thermal and electrical conductivity. By now, CNTs have been used as a support in heterogeneous catalysis (CuCl anchored to pre-functionalized CNTs) in the Ullmann-type coupling with aryl halides toward formation of C-N and C-O bonds. The results indicated that the stability of the catalyst was much improved and the elaborated catalytic system was efficient and recyclable. However, CNTs have not been considered as the substrate itself in the Ullmann-type reactions. But if successful, this functionalization would open new areas of CNT chemistry leading to enhanced in-solvent/matrix nanotube individualization. The copper-catalyzed Ullmann-type reaction is an attractive method for the formation of carbon-heteroatom and carbon-carbon bonds in organic synthesis. This condensation reaction is usually conducted at temperature as high as 200 oC, often in the presence of stoichiometric amounts of copper reagent and with activated aryl halides. However, a small amount of organic additive (e.g. diamines, amino acids, diols, 1,10-phenanthroline) can be applied in order to increase the solubility and stability of copper catalyst, and at the same time to allow performing the reaction under mild conditions. The copper (pre-)catalyst is prepared by in situ mixing of copper salt and the appropriate chelator. Our research is focused on the application of Ullmann-type reaction for the covalent functionalization of CNTs. Firstly, CNTs were chlorinated by using iodine trichloride (ICl3) in carbon tetrachloride (CCl4). This method involves formation of several chemical species (ICl, Cl2 and I2Cl6), but the most reactive is the dimer. The fact (that the dimer is the main individual in CCl4) is the reason for high reactivity and possibly high functionalization levels of CNTs. This method, indeed, yielded a notable amount of chlorine onto the MWCNT surface. The next step was the reaction of CNT-Cl with three substrates: aniline, iodobenzene and phenol for the formation C-N, C-C and C-O bonds, respectively, in the presence of 1,10-phenanthroline and cesium carbonate (Cs2CO3) as a base. As the CNT substrates, two multi-wall CNT (MWCNT) types were used: commercially available Nanocyl NC7000™ (9.6 nm diameter, 1.5 µm length, 90% purity) and thicker MWCNTs (in-house) synthesized in our laboratory using catalytic chemical vapour deposition (c-CVD). In-house CNTs had diameter ranging between 60-70 nm and length up to 300 µm. Since classical Ullmann reaction was found as suffering from poor yields, we have investigated the effect of various solvents (toluene, acetonitrile, dimethyl sulfoxide and N,N-dimethylformamide) on the coupling of substrates. Owing to the fact that the aryl halides show the reactivity order of I>Br>Cl>F, we have also investigated the effect of iodine presence on CNT surface on reaction yield. In this case, in first step we have used iodine monochloride instead of iodine trichloride. Finally, we have used the optimized reaction conditions with p-bromophenol and 1,2,4-trihydroxybenzene for the control of CNT dispersion.

Keywords: carbon nanotubes, coupling reaction, functionalization, Ullmann reaction

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Authors: Alena Semeradtova, Marcel Stofik, Lucie Mareckova, Petr Maly, Ondrej Stanek, Jan Maly

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Recently, novel strategies based on so-called molecular evolution were shown to be effective for the production of various peptide ligand libraries with high affinities to molecular targets of interest comparable or even better than monoclonal antibodies. The major advantage of these peptide scaffolds is mainly their prevailing low molecular weight and simple structure. This study describes a new high-affinity binding molecules based immunesensor using a simple optical system for human serum albumin (HSA) detection as a model molecule. We present a comparison of two variants of recombinant binders based on albumin binding domain of the protein G (ABD) performed on micropatterned glass chip. Binding domains may be tailored to any specific target of interest by molecular evolution. Micropatterened glass chips were prepared using UV-photolithography on chromium sputtered glasses. Glass surface was modified by (3-aminopropyl)trietoxysilane and biotin-PEG-acid using EDC/NHS chemistry. Two variants of high-affinity binding molecules were used to detect target molecule. Firstly, a variant is based on ABD domain fused with TolA chain. This molecule is in vivo biotinylated and each molecule contains one molecule of biotin and one ABD domain. Secondly, the variant is ABD domain based on streptavidin molecule and contains four gaps for biotin and four ABD domains. These high-affinity molecules were immobilized to the chip surface via biotin-streptavidin chemistry. To eliminate nonspecific binding 1% bovine serum albumin (BSA) or 6% fetal bovine serum (FBS) were used in every step. For both variants range of measured concentrations of fluorescently labelled HSA was 0 – 30 µg/ml. As a control, we performed a simultaneous assay without high-affinity binding molecules. Fluorescent signal was measured using inverse fluorescent microscope Olympus IX 70 with COOL LED pE 4000 as a light source, related filters, and camera Retiga 2000R as a detector. The fluorescent signal from non-modified areas was substracted from the signal of the fluorescent areas. Results were presented in graphs showing the dependence of measured grayscale value on the log-scale of HSA concentration. For the TolA variant the limit of detection (LOD) of the optical immunosensor proposed in this study is calculated to be 0,20 µg/ml for HSA detection in 1% BSA and 0,24 µg/ml in 6% FBS. In the case of streptavidin-based molecule, it was 0,04 µg/ml and 0,07 µg/ml respectively. The dynamical range of the immunosensor was possible to estimate just in the case of TolA variant and it was calculated to be 0,49 – 3,75 µg/ml and 0,73-1,88 µg/ml respectively. In the case of the streptavidin-based the variant we didn´t reach the surface saturation even with the 480 ug/ml concentration and the upper value of dynamical range was not estimated. Lower value was calculated to be 0,14 µg/ml and 0,17 µg/ml respectively. Based on the obtained results, it´s clear that both variants are useful for creating the bio-recognizing layer on immunosensors. For this particular system, it is obvious that the variant based on streptavidin molecule is more useful for biosensing on glass planar surfaces. Immunosensors based on this variant would exhibit better limit of detection and wide dynamical range.

Keywords: high affinity binding molecules, human serum albumin, optical immunosensor, protein G, UV-photolitography

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Authors: Syed Asif Hassan, Tabrej Khan

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Multiple sclerosis (MS) is a chronic demyelinating autoimmune disorder, of the central nervous system (CNS). In the present scenario, the current therapies either do not halt the progression of the disease or have side effects which limit the usage of current Disease Modifying Therapies (DMTs) for a longer period of time. Therefore, keeping the current treatment failure schema, we are focusing on screening novel analogues of the available DMTs that specifically bind and inhibit the Sphingosine1-phosphate receptor1 (S1PR1) thereby hindering the lymphocyte propagation toward CNS. The novel drug-like analogs molecule will decrease the frequency of relapses (recurrence of the symptoms associated with MS) with higher efficacy and lower toxicity to human system. In this study, an integrated approach involving ligand-based virtual screening protocol (Ultrafast Shape Recognition with CREDO Atom Types (USRCAT)) to identify the non-toxic drug like analogs of the approved DMTs were employed. The potency of the drug-like analog molecules to cross the Blood Brain Barrier (BBB) was estimated. Besides, molecular docking and simulation using Auto Dock Vina 1.1.2 and GOLD 3.01 were performed using the X-ray crystal structure of Mtb LprG protein to calculate the affinity and specificity of the analogs with the given LprG protein. The docking results were further confirmed by DSX (DrugScore eXtented), a robust program to evaluate the binding energy of ligands bound to the ligand binding domain of the Mtb LprG lipoprotein. The ligand, which has a higher hypothetical affinity, also has greater negative value. Further, the non-specific ligands were screened out using the structural filter proposed by Baell and Holloway. Based on the USRCAT, Lipinski’s values, toxicity and BBB analysis, the drug-like analogs of fingolimod and BG-12 showed that RTL and CHEMBL1771640, respectively are non-toxic and permeable to BBB. The successful docking and DSX analysis showed that RTL and CHEMBL1771640 could bind to the binding pocket of S1PR1 receptor protein of human with greater affinity than as compared to their parent compound (Fingolimod). In this study, we also found that all the drug-like analogs of the standard MS drugs passed the Bell and Holloway filter.

Keywords: antagonist, binding affinity, chemotherapeutics, drug-like, multiple sclerosis, S1PR1 receptor protein

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