Search results for: molecular diagnostic

Authors: Jing Zhao, Yongqing Bai, Qiaofang Shi, Huaihao Zhang

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Advances in software technology enable computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: upper-division undergraduate, computer-based learning, laboratory instruction, molecular modeling

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Authors: Sakina Fatima, Joseph-Patrick W. E. Clarke, Patricia A. Thibault, Subha Kalyaanamoorthy, Michael Levin, Aravindhan Ganesan

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Heteronuclear ribonucleoprotein (hnRNPA1 or A1) is associated with the pathology of different diseases, including neurological disorders and cancers. In particular, the aggregation and dysfunction of A1 have been identified as a critical driver for neurodegeneration (NDG) in Multiple Sclerosis (MS). Structurally, A1 includes a low-complexity domain (LCD) and two RNA-recognition motifs (RRMs), and their interdomain coordination may play a crucial role in A1 aggregation. Previous studies propose that RNA-inhibitors or nucleoside analogs that bind to RRMs can potentially prevent A1 self-association. Therefore, molecular-level understanding of the structures, dynamics, and nucleotide interactions with A1 RRMs can be useful for developing therapeutics for NDG in MS. In this work, a combination of computational modelling and biochemical experiments were employed to analyze a set of RNA-A1 RRM complexes. Initially, the atomistic models of RNA-RRM complexes were constructed by modifying known crystal structures (e.g., PDBs: 4YOE and 5MPG), and through molecular docking calculations. The complexes were optimized using molecular dynamics simulations (200-400 ns), and their binding free energies were computed. The binding affinities of the selected complexes were validated using a thermal shift assay. Further, the most important molecular interactions that contributed to the overall stability of the RNA-A1 RRM complexes were deduced. The results highlight that adenine and guanine are the most suitable nucleotides for high-affinity binding with A1. These insights will be useful in the rational design of nucleotide-analogs for targeting A1 RRMs.

Keywords: hnRNPA1, molecular docking, molecular dynamics, RNA-binding proteins

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Authors: Gbenga Martins, Christopher J. Olowookere, Lateef Bamidele, Kehinde O. Olatunji

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The aims of this research are to measure the scattered dose rate during an X-ray examination in an X-ray room, compare the scattered dose rate with exposure parameters based on the body region examined, and examine the X-ray examination done with an over couch tube. The research was carried out using Gamma Scout software installation on the computer system (Laptop) to record the radiation counts, pulse rate, and dose rate. The measurement was employed by placing the detector at 900 to the incident X-ray. Proforma was used for the collection of patients’ data such as age, sex, examination type, and initial diagnosis. Data such as focus skin distance (FSD), body mass index (BMI), body thickness of the patients, the beam output (kVp) were collected at Obafemi Awolowo University, Ile-Ife, Western Nigeria. Total number of 136 patients was considered during this research. Dose rate range between 14.21 and 86.78 µSv/h for the plain abdominal region, 85.70 and 2.86 µSv/h for the lumbosacral region,1.3 µSv/yr and 3.6 µSv/yr in the pelvis region, 2.71 µSv/yr and 28.88 µSv/yr for leg region, 3.06 µSv/yr and 29.98 µSv/yr in hand region. The results of this study were compared with those of other studies carried out in other countries. The findings of this study indicated that the number of exposure parameters selected for each diagnostic examination contributed to the dose rate recorded. Therefore, these results call for a quality assurance program (QAP) in diagnostic X-ray units in Nigerian hospitals.

Keywords: X-radiation, exposure parameters, dose rate, pulse rate, number of counts, tube current, tube potential, diagnostic examination, scattered radiation

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Authors: Salem El-Tohami Ashoor

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Here we show that the reduction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, this was optimization by using density functional theory (DFT) and then was comparing with experimental data, also other possibility of Cp interacted with ion metal were tested like η1 ,η2 ,η3 and η4 under optimization system. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP ( Becke)( Lee–Yang–Parr ) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of chromium cyclopentadienyl. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium(III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Olga Blagova, Yuliya Osipova, Evgeniya Kogan, Alexander Nedostup

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Purpose: to quantify the value of various clinical, laboratory and instrumental signs in the diagnosis of myocarditis in comparison with morphological studies of the myocardium. Methods: in 100 patients (65 men, 44.7±12.5 years) with «idiopathic» arrhythmias (n = 20) and dilated cardiomyopathy (DCM, n = 80) were performed 71 endomyocardial biopsy (EMB), 13 intraoperative biopsy, 5 study of explanted hearts, 11 autopsy with virus investigation (real-time PCR) of the blood and myocardium. Anti-heart antibodies (AHA) were also measured as well as cardiac CT (n = 45), MRI (n = 25), coronary angiography (n = 47). The comparison group included of 50 patients (25 men, 53.7±11.7 years) with non-inflammatory heart diseases who underwent open heart surgery. Results. Active/borderline myocarditis was diagnosed in 76.0% of the study group and in 21.6% of patients of the comparison group (p < 0.001). The myocardial viral genome was observed more frequently in patients of comparison group than in study group (group (65.0% and 40.2%; p < 0.01. Evaluated the diagnostic value of noninvasive markers of myocarditis. The panel of anti-heart antibodies had the greatest importance to identify myocarditis: sensitivity was 81.5%, positive and negative predictive value was 75.0 and 60.5%. It is defined diagnostic value of non-invasive markers of myocarditis and diagnostic algorithm providing an individual assessment of the likelihood of myocarditis is developed. Conclusion. The greatest significance in the diagnosis of latent myocarditis in patients with 'idiopathic' arrhythmias and DCM have AHA. The use of complex of noninvasive criteria allows estimate the probability of myocarditis and determine the indications for EMB.

Keywords: myocarditis, "idiopathic" arrhythmias, dilated cardiomyopathy, endomyocardial biopsy, viral genome, anti-heart antibodies

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Authors: Breanna Wright, Peter Bragge

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Diagnostic error rates in healthcare are approximately 10% of cases. Diagnostic errors can cause patient harm due to inappropriate, inadequate or delayed treatment, and such errors contribute heavily to medical liability claims globally. Therefore, addressing diagnostic error is a high priority. In most cases, diagnostic errors are the result of faulty information synthesis rather than lack of knowledge. Specifically, the majority of diagnostic errors involve cognitive factors, and in particular, cognitive biases. Emergency Departments are an environment with heightened risk of diagnostic error due to time and resource pressures, a frequently chaotic environment, and patients arriving undifferentiated and with minimal context. This project aimed to develop a behavioural, evidence-informed intervention to reduce diagnostic error in Emergency Departments through co-design with emergency physicians, insurers, researchers, hospital managers, citizens and consumer representatives. The Forum Process was utilised to address this aim. This involves convening a small (4 – 6 member) expert panel to guide a focused literature and practice review; convening of a 10 – 12 person citizens panel to gather perspectives of laypeople, including those affected by misdiagnoses; and a 18 – 22 person structured stakeholder dialogue bringing together representatives of the aforementioned stakeholder groups. The process not only provides in-depth analysis of the problem and associated behaviours, but brings together expertise and insight to facilitate identification of a behaviour change intervention. Informed by the literature and practice review, the Citizens Panel focused on eliciting the values and concerns of those affected or potentially affected by diagnostic error. Citizens were comfortable with diagnostic uncertainty if doctors were honest with them. They also emphasised the importance of open communication between doctors and patients and their families. Citizens expect more consistent standards across the state and better access for both patients and their doctors to patient health information to avoid time-consuming re-taking of long patient histories and medication regimes when re-presenting at Emergency Departments and to reduce the risk of unintentional omissions. The structured Stakeholder Dialogue focused on identifying a feasible behavioural intervention to review diagnoses in Emergency Departments. This needed to consider the role of cognitive bias in medical decision-making; contextual factors (in Victoria, there is a legislated 4-hour maximum time between ED triage and discharge / hospital admission); resource availability; and the need to ensure the intervention could work in large metropolitan as well as small rural and regional ED settings across Victoria. The identified behavioural intervention will be piloted in approximately ten hospital EDs across Victoria, Australia. This presentation will detail the findings of all review and consultation activities, describe the behavioural intervention developed and present results of the pilot trial.

Keywords: behavioural intervention, cognitive bias, decision-making, diagnostic error

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Authors: Atanu K Samanta, Asim Ali Khan

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Due to the acquisition of huge amounts of brain tumor magnetic resonance images (MRI) in clinics, it is very difficult for radiologists to manually interpret and segment these images within a reasonable span of time. Computer-aided diagnosis (CAD) systems can enhance the diagnostic capabilities of radiologists and reduce the time required for accurate diagnosis. An intelligent computer-aided technique for automatic detection of a brain tumor through MRI is presented in this paper. The technique uses the following computational methods; the Level Set for segmentation of a brain tumor from other brain parts, extraction of features from this segmented tumor portion using gray level co-occurrence Matrix (GLCM), and the Artificial Neural Network (ANN) to classify brain tumor images according to their respective types. The entire work is carried out on 50 images having five types of brain tumor. The overall classification accuracy using this method is found to be 98% which is significantly good.

Keywords: brain tumor, computer-aided diagnostic (CAD) system, gray-level co-occurrence matrix (GLCM), tumor segmentation, level set method

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Authors: Aderonke Oluseun Akinwumi, Olusola A. Komolaf

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This paper gives information about the wide array of challenges facing both the electric utilities and consumers in the distribution system in developing countries, using Obafemi Awolowo University, Ile-Ife Nigeria as a case study. It also proffers cost-effective solution through remote monitoring, diagnostic and operation of distribution networks without compromising the system reliability. As utilities move from manned and unintelligent networks to completely unmanned smart grids, switching activities at substations and feeders will be managed and controlled remotely by dedicated systems hence this design. The Substation Remote Diagnostic and Operation Solution (sRDOs) would remotely monitor the load on Medium Voltage (MV) and Low Voltage (LV) feeders as well as distribution transformers and allow the utility disconnect non-paying customers with absolutely no extra resource deployment and without interrupting supply to paying customers. The aftermath of the implementation of this design improved the lifetime of key distribution infrastructure by automatically isolating feeders during overload conditions and more importantly erring consumers. This increased the ratio of revenue generated on electricity bills to total network load.

Keywords: electric utility, consumers, remote monitoring, diagnostic, system reliability, manned and unintelligent networks, unmanned smart grids, switching activities, medium voltage, low voltage, distribution transformer

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Authors: Ahmadreza Bagheri, Seyyed S. Eftekhari, Shervin Rashidinia

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Background: Various stress tests have been proposed yet to assess patients with suspected coronary artery disease. However, their diagnostic properties in terms of sensitivity, specificity, and accuracy are variable and their applicability remained somewhat vague. The aim of this study is to validate per-vessel diagnostic properties of 3 types of stress myocardial perfusion scintigraphy in gated SPECT (Single-Photon Emission Computed Tomography) using either exercise or pharmacological stress testing with dipyridamole or dobutamine. Materials and Methods: Hospital records of 314 patients who referred to Imam Khomeini hospital of Tehran between September 2015 and January 2017 were completely reviewed in this study. All patients underwent coronary angiography within 3 months after stress myocardial perfusion scan. Eventually, the results were analyzed in per-vessel basis to find the proper modality for each involved vessel or scanned site. Results: The mean age of patients was 62.15 ± 4.94 years (30-85) and 35.03% were women. The overall sensitivity, specificity, and accuracy were calculated as 56.59%, 54.24%, and 55.09%, respectively. These values were 56.43% and 53.25%, 54.46% and 47.36%, 56.75% and 54.83% for dipyridamole and exercise, respectively. Ischemia of the anterior wall through exercise stress testing has the highest diagnostic accuracy in detecting LAD (Left Anterior Descending artery) involvement. Inferior wall hypokinesia and anterolateral wall ischemia during exercise stress testing have the highest diagnostic accuracy in detecting RCA (Right Coronary Artery) and LCX artery (Left Circumflex Artery) stenosis, respectively. Conclusion: Stress myocardial perfusion scan should be carried out on the basis of the findings of the preliminary investigations on suspicion of a specific coronary artery or involved myocardial wall.

Keywords: dipyridamole, dobutamine, single-photon emission computed tomography, stress myocardial perfusion scintigraphy

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

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This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

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Authors: Mohammad Al-Mousawi

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This academic article explores the indispensable role of critical thinking in the process of diagnosing diseases. Employing a multidisciplinary approach, we delve into the cognitive skills and analytical mindset that clinicians, researchers, and healthcare professionals must employ to navigate the complexities of disease identification. By examining the integration of critical thinking within the realms of medical education, diagnostic decision-making, and technological advancements, this article aims to underscore the significance of cultivating and applying critical thinking skills in the ever-evolving landscape of healthcare.

Keywords: critical thinking, medical education, diagnostic decision-making, fostering critical thinking

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Authors: Cornelia-Eugenia Munteanu

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The goal of this paper is to present the diagnostic contribution that the screening instrument, Mini-Mental State Examination-2: Expanded Version (MMSE-2:EV), brings in detecting the cognitive impairment or in monitoring the progress of degenerative disorders. The diagnostic signification is underlined by the interpretation of the MMSE-2:EV scores, resulted from the test application to patients with mild and major neurocognitive disorders. The original MMSE is one of the most widely used screening tools for detecting the cognitive impairment, in clinical settings, but also in the field of neurocognitive research. Now, the practitioners and researchers are turning their attention to the MMSE-2. To enhance its clinical utility, the new instrument was enriched and reorganized in three versions (MMSE-2:BV, MMSE-2:SV and MMSE-2:EV), each with two forms: blue and red. The MMSE-2 was adapted and used successfully in Romania since 2013. The cases were selected from current practice, in order to cover vast and significant neurocognitive pathology: mild cognitive impairment, Alzheimer’s disease, vascular dementia, mixed dementia, Parkinson’s disease, conversion of the mild cognitive impairment into Alzheimer’s disease. The MMSE-2:EV version was used: it was applied one month after the initial assessment, three months after the first reevaluation and then every six months, alternating the blue and red forms. Correlated with age and educational level, the raw scores were converted in T scores and then, with the mean and the standard deviation, the z scores were calculated. The differences of raw scores between the evaluations were analyzed from the point of view of statistic signification, in order to establish the progression in time of the disease. The results indicated that the psycho-diagnostic approach for the evaluation of the cognitive impairment with MMSE-2:EV is safe and the application interval is optimal. The alternation of the forms prevents the learning phenomenon. The diagnostic accuracy and efficient therapeutic conduct derive from the usage of the national test norms. In clinical settings with a large flux of patients, the application of the MMSE-2:EV is a safe and fast psycho-diagnostic solution. The clinicians can draw objective decisions and for the patients: it doesn’t take too much time and energy, it doesn’t bother them and it doesn’t force them to travel frequently.

Keywords: MMSE-2, dementia, cognitive impairment, neuropsychology

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Authors: Jayanthi Sivaraman

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Claudins are the important components of the tight junctions that play a key role in paracellular permeability. Among various members of Claudin family, Claudin 4 (CLDN4) is found to be overexpressed in ovarian, pancreatic carcinomas and other epithelial malignancies. Therefore, in this study, an attempt has been made to identify potent inhibitors for CLDN4 from the ZINC database using virtual screening, molecular docking and molecular dynamics simulations. A well refined molecular model of CLDN4 was built using Prime of Schrodinger v10.2(Template- PDB ID: 4P79). Approximately, 6 million compounds from ZINC database are subjected to high-throughput virtual screening (HTVS) against the active site of CLDN4. Molecular docking using GLIDE predicted ARG31, ASN142, ASP146 and ARG158 as critically important residues. Furthermore, three compounds from ZINC database (ZINC96331839, ZINC36533519 and ZINC75819394) showed highly promising ADME properties and binding affinity with stable conformation. The therapeutic efficiency of these lead compounds is evaluated and confirmed by in-vitro and in-vivo studies which leads to the development of novel anti-cancer drugs.

Keywords: ADME property, inhibitors, molecular docking, virtual screening

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Authors: Martins Gbenga., Orosun M. M., Olowookere C. J., Bamidele Lateef

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Radiation exposures from diagnostic medical examinations are almost always justified by the benefits of accurate diagnosis of possible disease conditions. The aim is to assess the influence of selected exposure parameters on scattered dose rates. The research was carried out using Gamma Scout software installation on the Computer system (Laptop) to record the radiation counts, pulse rate, and dose rate for 136 patients. Seventy-three patients participated in the male category with 53.7%, while 63 females participated with 46.3%. The mean and standard deviation value for each parameter is recorded, and tube potential is within 69.50±11.75 ranges between 52.00 and 100.00, tube current is within 23.20±17.55 ranges between 4.00 and 100.00, focus skin distance is within 73.195±33.99 and ranges between 52.00 and 100.00. Dose Rate (DRate in µSv/hr) is significant at an interval of 0.582 and 0.587 for tube potential and body thickness (cm). Tube potential is significant at an interval of 0.582 and 0.842 of DRate (µSv/hr) and body thickness (cm). The study was compared with other studies. The exposure parameters selected during each examination contributed to scattered radiation. A quality assurance program (QAP) is advised for the center.

Keywords: x-radiation, exposure rate, dose rate, tube potentials, scattered radiation, diagnostic examination

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Authors: Guohua Cao, Xu Dong

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X-ray Fluorescence Molecular Imaging (XFMI) holds great promise as a low-cost molecular imaging modality for biomedical applications with high chemical sensitivity. However, for in vivo biomedical applications, a key technical bottleneck is the relatively low chemical sensitivity of XFMI, especially at a reasonably low radiation dose. In laboratory x-ray source based XFMI, one of the main factors that limits the chemical sensitivity of XFMI is the scattered x-rays. We will present our latest findings on improving the chemical sensitivity of XFMI using excitation beam spectrum optimization. XFMI imaging experiments on two mouse-sized phantoms were conducted at three different excitation beam spectra. Our results show that the minimum detectable concentration (MDC) of iodine can be readily increased by five times via excitation spectrum optimization. Findings from this investigation could find use for in vivo pre-clinical small-animal XFMI in the future.

Keywords: molecular imaging, X-ray fluorescence, chemical sensitivity, X-ray scattering

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Authors: Begüm Terzi, Özlem Ateş Sönmezoğlu, Ahmet Yildirim

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Drought is the most important factor that limiting the production and productivity of wheat in the world. The yield of wheat, which is one of the most important crop in the world, reduced depend on drought. Researches to minimize effects of drought are one of the most important about breeding of drought resistant varieties. In recent years, benefiting from the drought resistance wild species and rapid advances in molecular biology studies, researches about drought have been accelerated and number of studies were made on molecular plant breeding which included the molecular mechanisms related to drought resistance. The aim of the present study was characterization of some bread wheat lines for drought tolerance which commonly cultivated in different location of Turkey. In this study, registered 9 bread wheat varieties which on the physiological tests about drought tolerance and 10 bread wheat line has been developed by Transitional Zone Agricultural Research Institute were used. SSR, STS, RAPD and SNP markers that associated with drought tolerance were used. The polymorphisms of the markers were determined by screening of two control varieties. For these purpose 40 molecular markers were used and 12 markers of them were polymorphic among the drought tolerance and the drought sensitive varieties. Control varieties were screened using polymorphic markers. All the DNAs on the genotypes will be searched for the presence of QTLs mapped to different chromosomes. Result of the research, the studied genotypes will be grouped according to drought tolerance and will be detected drought tolerance varieties by molecular markers. In addition, the results will be compared also with physiological tests. The drought tolerant wheat genotypes may be used in breeding studies related to drought stress.

Keywords: bread wheat, drought, molecular marker, Triticum aestivum

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Authors: Asli Faiza, Khamouli Saida

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With the development of computer tools over the past 20 years. Molecular modeling and, more precisely, molecular docking has very quickly entered field of pharmaceutical research. EGFR enzyme involved in cancer disease.Our work consists of studying the inhibition of EGFR (1M17) with deferent inhibitors derived from quinazoline and quinoline by molecular docking. The values of ligands L148 and L177 are the best ligands for inhibit the activity of 1M17 since it forms a stable complex with this enzyme by better binding to the active site. The results obtained show that the ligands L148 and L177 give weak interactions with the active site residues EGFR (1M17), which stabilize the complexes formed of this ligands, which gives a better binding at the level of the active site, and an RMSD of L148 [1,9563 Å] and of L177 [ 1,2483 Å]. [1, 9563, 1.2483] Å

Keywords: docking, EGFR, quinazoline, quinoliène, MOE

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Authors: Mohamad Mohsen Yavarizadeh

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Polystyrene (PS) and related homopolymers are brittle materials that typically fail in tensile tests at very low strains. These polymers can be toughened by the addition of rubbery particles which initiate a large number of crazes that produce substantial plastic strain at relatively low stresses. Considerable energy is dissipated in the formation of these crazes, producing a relatively tough material that shows an impact toughness of more than 5 times of pure PS. While cross linking of rubbery phase is necessary in aforementioned mechanism of toughening, another mechanism of toughening was also introduced in which low molecular weight liquid rubbers can also toughen PS when dispersed in the form of small pools in the glassy matrix without any cross linking. However, this new mechanism which is based on local plasticization, fails to act properly at high strain rate deformations, i.e. impact tests. In this work, the idea of combination of these two mechanisms was tried. To do so, Polybutadiene rubbers (PB) with bimodal distribution of molecular weight were prepared in which, comparable fractions of very high and very low molecular weight rubbers were mixed. Incorporation of these materials in PS matrix in a reactive process resulted in more significant increases in toughness of PS. In other words, although low molecular weight PB is ineffective in high strain rate impact test by itself, it showed a significant synergistic effect when combined with high molecular weight PB. Surprisingly, incorporation of just 10% of low molecular weight PB doubled the impact toughness of regular high impact PS (HIPS). It was observed that most of rubbery particles could initiate crazes. The effectiveness of low molecular weight PB in impact test was attributed to low strain rate deformation of each individual craze as a result of producing a large number of crazes in this material. In other words, high molecular weight PB chains make it possible to have an appropriate dispersion of rubbery phase in order to create a large number of crazes in the PS matrix and consequently decrease the velocity of each craze. Low molecular weight PB, in turn, would have enough time to locally plasticize craze fibrils and enhance the energy dissipation.

Keywords: molecular weight distribution, polystyrene, toughness, homopolymer

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Maria Medeiros, Suren Surenthiran, Abitha Muralithar, Soushma Seeburuth, Mohammed Mohammed

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Introduction: Appendicitis is the most common surgical emergency globally and can have devastating consequences. Diagnostic imaging in acute appendicitis has become increasingly common in aiding the diagnosis of acute appendicitis. Computerized tomography (CT) and ultrasound (US) are the most commonly used imaging modalities for diagnosing acute appendicitis. Pre-operative imaging has contributed to a reduction of negative appendicectomy rates from between 10-29% to 5%. Literature report CT scan has a diagnostic sensitivity of 94% in acute appendicitis. This clinical audit was conducted to establish if the CT scan's diagnostic yield for acute appendicitis matches the literature. CT scan has a high sensitivity and specificity for diagnosing acute appendicitis and its use can result in a lower negative appendicectomy rate. The aim of this study is to compare the pre-operative imaging findings from CT scans to the histopathology results post-operatively and establish the accuracy of CT scans in aiding the diagnosis of acute appendicitis. Methods: This was a retrospective study focusing on adult presentations to the general surgery department in a district general hospital in central London with an impression of acute appendicitis. We analyzed all patients from July 2022 to December 2022 who underwent a CT scan preceding appendicectomy. Pre-operative CT findings and post-operative histopathology findings were compared to establish the efficacy of CT scans in diagnosing acute appendicitis. Our results were also cross-referenced with pre-existing literature. Data was collected and anonymized using CERNER and analyzed in Microsoft Excel. Exclusion criteria: Children, age <16. Results: 65 patients had CT scans in which the report stated acute appendicitis. Of those 65 patients, 62 patients underwent diagnostic laparoscopies. 100% of patients who underwent an appendicectomy with a pre-operative CT scan showing acute appendicitis had acute appendicitis in histopathology analysis. 3 of the 65 patients who had a CT scan showing appendicitis received conservative treatment. Conclusion: CT scans positive for acute appendicitis had 100% sensitivity and a positive predictive value, which matches published research studies (sensitivity of 94%). The use of CT scans in the diagnostic work-up for acute appendicitis can be extremely helpful in a) confirming the diagnosis and b) reducing the rates of negative appendicectomies and consequently reducing unnecessary operative-associated risks for patients, reducing costs and reducing pressure on emergency theatre lists.

Keywords: acute apendicitis, CT scan, general surgery, imaging

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Authors: Ashkan Forootan, Reza Rashedi

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Polyethylene has wide usage areas such as blow molding, pipe, film, cable insulation. However, regardless to its growing applications, it has some constraints such as the limited 70C operating temperature. Polyethylene thermo setting procedure whose molecules are knotted and 3D-molecular-network formed , is developed to conquer the above problem and to raise the applicable temperature of the polymer. This paper reports the cross-linking for two different molecular weight grades of LLDPE by adding 0.5, 1, and 2% of DCP (Dicumyl Peroxide). DCP was chosen for its prevalence among various cross-linking agents. Structural parameters such as molecular weight, melt flow index, comonomer, number of branches,etc. were obtained through the use of relative tests as Gel Permeation Chromatography and Fourier Transform Infra Red spectrometer. After calculating the percentage of gel content, properties of the pure and cross-linked samples were compared by thermal and mechanical analysis with DMTA and FTIR and the effects of cross-linking like viscous and elastic modulus were discussed by using various structural paprameters such as MFI, molecular weight, short chain branches, etc. Studies showed that cross-linked polymer, unlike the pure one, had a solid state with thermal mechanical properties in the range of 110 to 120C and this helped overcome the problem of using polyethylene in temperatures near the melting point.

Keywords: LLDPE, cross-link, structural parameters, DCP, DMTA, GPC

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Authors: Shofiayuningtyas Luftiani

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Some private schools in Indonesia started integrating the online program Gizmos in the teaching-learning process. Gizmos was developed to supplement the existing curriculum by integrating it into the instructional programs. The program has some features using an inquiry-based simulation, in which students conduct exploration by using a worksheet while teachers use the teacher guidelines to direct and assess students’ performance In this study, the discussion about Gizmos highlights its features as the assessment media of mathematics learning for secondary school students. The discussion is based on the case study and literature review from the Indonesian context. The purpose of applying Gizmos as an assessment media refers to the diagnostic assessment. As a part of the diagnostic assessment, the teachers review the student exploration sheet, analyze particularly in the students’ difficulties and consider findings in planning future learning process. This assessment becomes important since the teacher needs the data about students’ persistent weaknesses. Additionally, this program also helps to build student’ understanding by its interactive simulation. Currently, the assessment over-emphasizes the students’ answers in the worksheet based on the provided answer keys while students perform their skill in translating the question, doing the simulation and answering the question. Whereas, the assessment should involve the multiple perspectives and sources of students’ performance since teacher should adjust the instructional programs with the complexity of students’ learning needs and styles. Consequently, the approach to improving the assessment components is selected to challenge the current assessment. The purpose of this challenge is to involve not only the cognitive diagnosis but also the analysis of skills and error. Concerning the selected setting for this diagnostic assessment that develops the combination of cognitive diagnosis, skills analysis and error analysis, the teachers should create an assessment rubric. The rubric plays the important role as the guide to provide a set of criteria for the assessment. Without the precise rubric, the teacher potentially ineffectively documents and follows up the data about students at risk of failure. Furthermore, the teachers who employ the program of Gizmos as the diagnostic assessment might encounter some obstacles. Based on the condition of assessment in the selected setting, the obstacles involve the time constrain, the reluctance of higher teaching burden and the students’ behavior. Consequently, the teacher who chooses the Gizmos with those approaches has to plan, implement and evaluate the assessment. The main point of this assessment is not in the result of students’ worksheet. However, the diagnostic assessment has the two-stage process; the process to prompt and effectively follow-up both individual weaknesses and those of the learning process. Ultimately, the discussion of Gizmos as the media of the diagnostic assessment refers to the effort to improve the mathematical learning process.

Keywords: diagnostic assessment, error analysis, Gizmos online program, skills analysis

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Authors: Strahinja Z. Kovačević, Lidija R. Jevrić, Sanja O. Podunavac Kuzmanović

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The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

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Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

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Authors: Irmak Karaduman, Tugba Corlu, Sezin Galioglu, Burcu Akata, M. Ali Yildirim, Aytunç Ateş, Selim Acar

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Breath analysis represents a promising non-invasive, fast and cost-effective alternative to well-established diagnostic and monitoring techniques such as blood analysis, endoscopy, ultrasonic and tomographic monitoring. Portable, non-invasive, and low-cost breath analysis devices are becoming increasingly desirable for monitoring different diseases, especially asthma. Beacuse of this, NO gas sensing at low concentrations has attracted progressive attention for clinical analysis in asthma. Recently, nanomaterials based sensors are considered to be a promising clinical and laboratory diagnostic tool, because its large surface–to–volume ratio, controllable structure, easily tailored chemical and physical properties, which bring high sensitivity, fast dynamic processand even the increasing specificity. Among various nanomaterials, semiconducting metal oxides are extensively studied gas-sensing materials and are potential sensing elements for breathanalyzer due to their high sensitivity, simple design, low cost and good stability.The sensitivities of metal oxide semiconductor gas sensors can be enhanced by adding noble metals. Doping contents, distribution, and size of metallic or metal oxide catalysts are key parameters for enhancing gas selectivity as well as sensitivity. By manufacturing doping MOS structures, it is possible to develop more efficient sensor sensing layers. Zeolites are perhaps the most widely employed group of silicon-based nanoporous solids. Their well-defined pores of sub nanometric size have earned them the name of molecular sieves, meaning that operation in the size exclusion regime is possible by selecting, among over 170 structures available, the zeolite whose pores allow the pass of the desired molecule, while keeping larger molecules outside.In fact it is selective adsorption, rather than molecular sieving, the mechanism that explains most of the successful gas separations achieved with zeolite membranes. In view of their molecular sieving and selective adsorption properties, it is not surprising that zeolites have found use in a number of works dealing with gas sensing devices. In this study, the Cu doped ZnO nanostructure film was produced by SILAR method and investigated the NO gas sensing properties. To obtain the selectivity of the sample, the gases including CO,NH3,H2 and CH4 were detected to compare with NO. The maximum response is obtained at 85 C for 20 ppb NO gas. The sensor shows high response to NO gas. However, acceptable responses are calculated for CO and NH3 gases. Therefore, there are no responses obtain for H2 and CH4 gases. Enhanced to selectivity, Cu doped ZnO nanostructure film was coated with zeolite A thin film. It is found that the sample possess an acceptable response towards NO hardly respond to CO, NH3, H2 and CH4 at room temperature. This difference in the response can be expressed in terms of differences in the molecular structure, the dipole moment, strength of the electrostatic interaction and the dielectric constant. The as-synthesized thin film is considered to be one of the extremely promising candidate materials in electronic nose applications. This work is supported by The Scientific and Technological Research Council of Turkey (TUBİTAK) under Project No, 115M658 and Gazi University Scientific Research Fund under project no 05/2016-21.

Keywords: Cu doped ZnO, electrical characterization, gas sensing, zeolite

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Authors: Alessandro Poma, Kal Karim, Sergey Piletsky, Giuseppe Battaglia

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The recent increasing emergency threat to public health of infectious influenza diseases has prompted interest in the detection of avian influenza virus (AIV) H5N1 in humans as well as animals. A variety of technologies for diagnosing AIV infection have been developed. However, various disadvantages (costs, lengthy analyses, and need for high-containment facilities) make these methods less than ideal in their practical application. Molecularly Imprinted Polymeric Nanoparticles (MIP NPs) are suitable to overcome these limitations by having high affinity, selectivity, versatility, scalability and cost-effectiveness with the versatility of post-modification (labeling – fluorescent, magnetic, optical) opening the way to the potential introduction of improved diagnostic tests capable of providing rapid differential diagnosis. Here we present our first results in the production and testing of MIP NPs for the detection of AIV H5N1. Recent developments in the solid-phase synthesis of MIP NPs mean that for the first time a reliable supply of ‘soluble’ synthetic antibodies can be made available for testing as potential biological or diagnostic active molecules. The MIP NPs have the potential to detect viruses that are widely circulating in farm animals and indeed humans. Early and accurate identification of the infectious agent will expedite appropriate control measures. Thus, diagnosis at an early stage of infection of a herd or flock or individual maximizes the efficiency with which containment, prevention and possibly treatment strategies can be implemented. More importantly, substantiating the practicability’s of these novel reagents should lead to an initial reduction and eventually to a potential total replacement of animals, both large and small, to raise such specific serological materials.

Keywords: influenza virus, molecular imprinting, nanoparticles, polymers

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: F. Boukli Hacene, W. Soufi, S. Ghalem

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Glaucoma disease is a progressive degenerative optic neuropathy, with irreversible visual field deficits and high eye pressure being one of the risk factors. Sulfonamides are carbonic anhydrase-II inhibitors that aim to decrease the secretion of aqueous humor by direct inhibition of this enzyme at the level of the ciliary processes. These drugs present undesirable effects that are difficult to accept by the patient. In our study, we are interested in the inhibition of carbonic anhydrase-II by different natural ligands (curcumin analogues) using molecular modeling methods using molecular operating environment (MOE) software to predict their interaction with this enzyme.

Keywords: carbonic anhydrase-II, curcumin analogues, drug research, molecular modeling

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Authors: A. Kachmazova, A. Shadiev, Y. Teterin, P. Yartcev

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Introduction: Biliary calculi disease (LCS) still occupies the leading position among urgent diseases of the abdominal cavity, manifesting itself from asymptomatic course to life-threatening states. Nowadays arsenal of diagnostic methods for choledocholithiasis is quite wide: ultrasound, hepatobiliscintigraphy (HBSG), magnetic resonance imaging (MRI), endoscopic retrograde cholangiography (ERCP). Among them, transabdominal ultrasound (TA ultrasound) is the most accessible and routine diagnostic method. Nowadays ERCG is the "gold" standard in diagnosis and one-stage treatment of biliary tract obstruction. However, transpapillary techniques are accompanied by serious postoperative complications (postmanipulative pancreatitis (3-5%), endoscopic papillosphincterotomy bleeding (2%), cholangitis (1%)), the lethality being 0.4%. GBSG and MRI are also quite informative methods in the diagnosis of choledocholithiasis. Small size of concrements, their localization in intrapancreatic and retroduodenal part of common bile duct significantly reduces informativity of all diagnostic methods described above, that demands additional studying of this problem. Materials and Methods: 890 patients with the diagnosis of cholelithiasis (calculous cholecystitis) were admitted to the Sklifosovsky Scientific Research Institute of Hospital Medicine in the period from August, 2020 to June, 2021. Of them 115 people with mechanical jaundice caused by concrements in bile ducts. Results: Final EUS diagnosis was made in all patients (100,0%). In all patients in whom choledocholithiasis diagnosis was revealed or confirmed after EUS, ERCP was performed urgently (within two days from the moment of its detection) as the X-ray operation room was provided; it confirmed the presence of concrements. All stones were removed by lithoextraction using Dormia basket. The postoperative period in these patients had no complications. Conclusions: EUS is the most informative and safe diagnostic method, which allows to detect choledocholithiasis in patients with discrepancies between clinical-laboratory and instrumental methods of diagnosis in shortest time, that in its turn will help to decide promptly on the further tactics of patient treatment. We consider it reasonable to include EUS in the diagnostic algorithm for choledocholithiasis. Disclosure: Nothing to disclose.

Keywords: endoscopic ultrasonography, choledocholithiasis, common bile duct, concrement, ERCP

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Authors: Ainoa Guinart, Maria Korpidou, Daniel Doellerer, Cornelia Palivan, Ben L. Feringa

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Stimuli responsive systems arise from the need to meet unsolved needs of current molecular drugs. Our study presents the design of a delivery system with high spatiotemporal control and tuneable release profiles. We study the incorporation of a hydrophobic synthetic molecular motor into PDMS-b-PMOXA block copolymer vesicles to create a self-assembled system. We prove their successful incorporation and selective activation by low powered visible light (λ 430 nm, 6.9 mW). We trigger the release of a fluorescent dye with high release efficiencies over sequential cycles (up to 75%) with the ability to turn on and off the release behaviour on demand by light irradiation. Low concentrations of photo-responsive units are proven to trigger release down to 1 mol% of molecular motor. Finally, we test our system in relevant physiological conditions using a lung cancer cell line and the encapsulation of an approved drug. Similar levels of cell viability are observed compared to the free-given drugshowing the potential of our platform to deliver functional drugs on demand with the same efficiency and lower toxicity.

Keywords: molecular motor, polymer, drug delivery, light-responsive, cancer, selfassembly

Procedia PDF Downloads 98