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Articles Related to Molecular

Prediction of the Soil-Water Distribution Coefficient from Theoretical Derived Molecular Descriptors

In this work an artificial neural network (ANN) was constructed and trained for the prediction of the soil organic carbon to water distribution coefficients of some aliphatic and aromatic hydrocarbons and benzene derivatives based on quantitative structure- property relationships approaches. The inputs of this network are theoretically derived descriptors, which were chosen by the stepwise multiple linear regression (MLR) variables selection techniques. These descriptors are: R-maximal in dex/weighted by atomic Sanderson electronegativities, R-maximal autocorrelation of lag5/weighted by atomic Sanderson electronegativities, R-autocorrelation of lag3/weighted by atomic Sanderson electronegativities, 3D-Morse-signal 01/weight ed by atomic van der Waals volumes and H autocorrelation of lag3/weighted by atomic polarizabilities which encode topo logical and electronic aspects of molecules. The standard errors of the obtained ANN model are 0.16, 0.19 and 0.27 for train ing, test and prediction sets respectively. Comparison between statistical results calculated from the MLR and ANN models reveals that all statistics have been improved considerably in the case of the ANN model. Also the results obtained in this pa per demonstrate that it is possible to generate robust neural network, capable in estimation of the soil organic carbon to wa ter distribution coefficient using theoretically calculated molecular descriptors.
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GMP-Compliant Production of a Fluorescent Antibody for in vivo Molecular Endoscopy in a Phase I/IIa Clinical Study in Inflammatory Bowel Disease Patients

Therapeutic response to anti-TNF antibody treatment in inflammatory bowel diseases is strongly influenced by transmembrane tumor necrosis factor (mTNF) expression in the intestinal mucosa. Fluorescent anti-TNF antibodies applied for in vivo molecular endoscopy have shown to be able to quantify mucosal mTNF expression in real-time and predict response to subsequent anti-TNF treatment in individual patients with Crohn’s.
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An Innovative Look at Buckling of Cracked Ghraphene Nano Sheets Using Novel Extended Molecular Mechanics Method

In this paper, we take a creative look at the effect of cracking on the buckling of graphene sheets. We introduced a significant improvement in molecular mechanical calculations that more accurately examine the behavior of atomic bonds during the instability of nanostructures in the presence of defects. A molecular mechanics method based on the modified couple stress (MCS) theory to consider the size effect on the graphene plate is introduced. Primary cracks with different lengths, orientations, and numbers were examined. For each crack, buckling parameters such as critical load and buckling modes of graphene sheets were investigated. This model has better computational performance and less computational compactness than other models. Our studies show that cracks perpendicular to the load direction have a greater effect on buckling parameters, including modes and critical buckling load than cracks aligned to the critical load. Increasing the crack length will further reduce the critical buckling load. The effect of the number of cracks in two directions in buckling parameters was investigated. Increasing the number of cracks always decreases a critical buckling load. Increasing the number of cracks affects the first buckling mode more than others. The study of the eccentricity of cracks shows that with increasing the eccentricity distance, in cracks perpendicular to the loading direction, the critical buckling load will be further reduced. However, for cracks aligned with the load direction, increasing the eccentric distance has less effect on reducing the critical buckling load.
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Molecular Characterization and Resistance Patterns of Multidrug MethicillinResistant Staphylococcus aureus Isolated from Wound

Staphylococcus aureus is a serious risk to public health as it triggers human infections ranges from wound abscess to life threatening states. As involvement to the global effort the objectives of this study were to examine the incidence of Methicillin-resistant Staphylococcus aureus (MRSA) in Taif region, Saudi Arabia. Moreover, this work aimed to estimate the relation between the phenotypic antibiotic susceptibility patterns and the antibiotic resistance genes mong MRSA isolates. A total of 67 wound specimens were taken from patients. Methicillin-resistant Staphylococcus aureus (MRSA) was selected by growing on Mannitol Salt Agar supplemented with methicillin (5 mg/l). The prevalence of methicillin-sensitive S. aureus (MSSA) and methicillin-resistant (MRSA) wound carriage among patients was 51 and 49 %, respectively.
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Homology Modelled Structure of Glutaredoxin 2 from Chlamydomonas reinhardtii

Different types of Glutaredoxins (GRXs) that play a major role in cellular anti-oxidative reactions have been studied for their structure and function from various organisms. Glutathione (GSH), an anti-oxidant with several medical benefits, binds to GRXs. This work has structurally characterized GRX2 from C. reinhardtii (CrGRX2) using biophysical, molecular modelling, and isothermal titration calorimetry (ITC) techniques. CrGRX2 adopts the classical GRX-Trx fold consisting of five β-strands surrounded by four α-helices that bind to GSH with moderate strength through a cysteine residue. The residues involved in the interaction closely match with those observed for E. coli and human counterparts, indicating that the cellular GSH-GRXs antioxidant system is highly conserved.
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Potential Molecular Players Against to SARS-CoV-2: A Glyco-Perspective

COVID-19 is caused by SARS-CoV-2 and is associated with the increasing number of cases and deaths and has been declared a pandemic by WHO. The treatment strategy focused on preventing the S protein from binding and penetrating the ACE-2 receptor. In addition, S protein-related molecules such as peptides, blockers, and inhibitors that inhibit S protein cleavage are considered candidate therapeutics.
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Microscopic Characteristics of Nanoparticles inside the Liquid Suspension by Molecular Dynamics Simulation

Conveying nanopowder or nanoparticles are involved in the numerous industry fields, but discontinuous and unstable transportation often takes place, and even the pipes clogged because of nanoparticle aggregation. Understanding in detailed the microscopic characteristics of nanoparticles suspended in the base fluid will play a vital role.
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Repair of the Molecular Machinery of the Cell at the Nanoscale

In a cellular environment, if any interruption happened due to the initiation of diseases or disorders in cellular events, it can immediately upset the cellular proceedings, and affect the normal life of the cells and tissues. Vital needs are there to repair the cells and tissues. To regain the normal functioning style of cells and associated cellular environment.
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Phenotypic and Genotypic Study of ESBL and MBL Encoding Genes and Molecular Typing in Acinetobacter Baumannii Strains Isolated from Hospitalized Patients

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Envisioning Molecular Network of Obesity by Omics Stratification

To date, Obesity is considered prime concern of public health with multi-dimensional factors engaged in metabolic discrepancy that is rooted from multifactorial causes (i.e., environmental intoxication or genetic abnormality), and the unmet landscape of health care system seeks for therapeutic or preventive measures. Compelling evidence support Omics as strategic tool of systemic biology is benefit to define wiring of molecular circuit in metabolic malfunction and evaluation of metabolic modulator such as synthetic drugs, stem cell replacement, and natural secondary metabolites from various resources.
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Neurobiochemical Roles of Low Molecular Weight Antioxidants on Oxidative Stress Biomarkers and Severity of Ischemic Stroke in Wistar Rats

Purpose: To evaluate the neurobiochemical role(s) of low molecular weight (LMWA) antioxidants in the treatment of surgically- induced ischemic stroke (IS) in wistar rats.Methods: Ischemic stroke was induced in wistar rats using middle cerebral artery occlusion (MCAO). Neurological assessments were carried out using stair case, cylinder test and modified neurological severity score (mnss) methods. Low molecular weight antioxidants (vitamins C, E, α-lipoic acid, dimethyl sulfoxide and mannitol) were orally administered to the rats for two weeks in three different doses (22.5, 45 and 67.5 mg/kg).
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Wildlife Forensic: Current Techniques and their limitations

The wildlife includes undomesticated and diverse forms of floral and faunal species, which is essential for ecological balance and human survival. The poaching and illegal trade has resulted in sharp decline of many wild species of flora and fauna around the world. The need of the time therefore is to utterly focus on wildlife protection for the sustainable development of biosphere and future viability of human beings. In this review we have focused on different techniques being utilized in wildlife forensic science for identification of wildlife species as well as their geographical origin. These techniques can be employed to control the wildlife crimes and convict the criminals involved in illegal trade of wildlife flora, fauna and their products. These techniques include footprints analyses, morphological and anatomical studies,
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Structural, Elemental and Molecular Characterization of Normal And Osteoarthritic Human Articular Cartilage

The articular cartilage overlying the bone consists of a network of collagen fibres. This network is essential to cartilage integrity, usually suffering damage in degenerative joint diseases such as osteoarthritis. We have been applying a number of techniques to study the bone-cartilage interface and of changes occurring in this with disease. The bone-cartilage samples with disease were investigated for their structural, elemental and molecular properties. The bone-cartilage samples with disease were characterized by scanning electron microscopy- energy dispersive X-ray spectroscopy (SEM-EDX) and Fourier Transform infrared spectroscopy (FTIR) and Fourier transform (FT) Raman spectroscopy.
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HIV-1 Molecular Characterization and Transmitted Drug Resistance Prevalence among Treatment-Naïve Individuals

The distribution of different human immunodeficiency virus type 1 (HIV-1) genotypes and the prevalence of transmitted drug resistance (TDR) mutations vary greatly across different Brazilian regions. This study aimed to describe the HIV-1 molecular diversity and TDR prevalence among treatment-naïve HIV-1 infected individuals in an urban area of Northeastern Brazil. DNA samples from 97 infected individuals were obtained and pol sequences were generated by Polimerase Chain Reaction (PCR) and direct sequencing. Bioinformatics tools were used to identify the presence of associated mutations with drug resistance, to reconstruct the phylogeny and to detect recombination.
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Liquid Biopsy in Advanced Gastric Malignancy and Molecular Targeted Therapy; a Case Report and Update Pertaining Anti HER2-Neu Therapy

Human epidermal growth factor receptor 2 (HER2) is responsible for the pathogenesis and poor outcomes of several types of cancers, including advanced gastric and gastroesophageal junction cancer. Molecular-targeted drugs on the other hand, such as trastuzumab, prolong overall survival and progression-free survival in HER2-positive gastric cancer. The purpose of the case report is to evaluate the impact of delivering trastuzumab in advanced gastric cancer with concomitant HER2 mutation and amplification.
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Editorial Board Members Related to Molecular

Mohsen Meydani

Professor
Friedman School of Nutrition Science and Policy
Tufts University
United States

Baojun Xu

Associate Professor
Division of Science and Technology
Beijing Normal University-Hong Kong Baptist University
United International College
China

Vladimir Morozov

Professor
Chair of Molecular Physics
Yerevan State University
Armenia

ZONG JIE CUI

Professor
Institute of Cell Biology
Beijing Normal University
China

Mohammad Reza Shakibaie

Associate Professor
Department of Microbiology
Kerman University of Medical Sciences
Iran

K. RAMANATHAN

Associate Professor
Industrial Biotechnology Division
School of Bio Sciences and Technology
VIT University
INDIA

Wan Lee

Professor
Department of Biochemistry
Dongguk University School of Medicine
Korea

PANKAJ P. KAPUPARA

Associate Professor
School of Pharmacy
RK University
Rajkot
India

Joseph J. BelBruno

Professor
Department of Chemistry
Dartmouth College
United States

Jurgen Konig

Professor
Department of Nutritional Sciences
University of Vienna
Austria
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