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Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation
This study aims to identify potential focal adhesion kinase (FAK) inhibitors through an integrated computational approach, combining mol2vec...
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Molecular Dynamics Simulation Methods to Study Structural Dynamics of Proteins
Molecular dynamics (MD) simulation is a computational technique for understanding the physical motions of atomic and molecular particles. In this...
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Towards new bioactive fluorine-containing 1,3,4-oxadiazole-amide derivatives: synthesis, antibacterial activity, molecular docking and molecular dynamics simulation study
Through the approach of molecular hybridization, this study rationally designed and synthesized new trifluoromethyl-1,3,4-oxadiazole amide...
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In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study
This study aimed to use a computational approach that combined the classification-based QSAR model, molecular docking, ADME studies, and molecular...
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Molecular Dynamics Simulation to Study Thermal Unfolding in Proteins
The proper folding of a protein is essential for its biological functions. Thermal denaturation of protein structure has been used as an essential...
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Molecular Techniques for the Study of Ecological and Evolutionary Processes in Lymnaeids
In this chapter, we review the molecular approaches that have been applied to the study of ecological and evolutionary processes in lymnaeids. First,...
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Molecular Evolutionary Study: Phylogenetic Tree
This chapter discusses mostly the molecular evolutionary studies with biodiversity analysis through phylogenetic tree construction. The commonly used...
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Study of Glabranin as an Inhibitor Against Prostate Cancer: Molecular Docking, Molecular Dynamics Simulation, MM-PBSA Calculation and QSAR Prediction
Prostate cancer is the World's second most frequent malignancy, with the fifth-highest male mortality rate. In advanced prostate cancer patients,...
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Subclinical circulation of Chicken infectious anaemia virus- A Sero-molecular study
Chicken infectious anaemia—an important immunosuppressive viral disease of chicken—gained much attention in the recent past. Based on huge mortality...
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Molecular Dynamics Simulations
Molecular simulations aim to supplement the design of new peptide molecules and the prediction of their conformational landscape. The response of...
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Molecular Model of Norfloxacin Translocation through Yersinia pseudotuberculosis Porin OmpF Channel: Electrophysiological and Molecular Modeling Study
Abstract —The interaction of the Yersinia pseudotuberculosis porin OmpF (YpOmpF) with the fluoroquinolone antibiotic norfloxacin (Nf) and its...
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Network pharmacology, molecular docking, and molecular dynamics simulation analysis reveal the molecular mechanism of halociline against gastric cancer
Halociline, a derivative of alkaloids, was isolated from the marine fungus Penicillium griseofulvum by our group. This remarkable compound exhibits...
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Computational biology-based study of the molecular mechanism of spermidine amelioration of acute pancreatitis
Acute pancreatitis (AP) is an acute inflammatory gastrointestinal disease, the mortality and morbility of which has been on the increase in the past...
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Molecular Dynamics Simulation to Study Protein Conformation and Ligand Interaction
The field of molecular dynamics (MD) simulations has become indispensable today to studying the conformational flexibility and dynamics of proteins...
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Molecular Docking
The rise in bioactive peptide discovery has driven the need to screen peptides in the early phases of drug discovery and development. Molecular...
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N-substituted tetrahydro-beta-carboline as mu-opioid receptors ligands: in silico study; molecular docking, ADMET and molecular dynamics approach
Manipulating intracellular signals by interaction with transmembranal G-protein-coupled receptors (GPCRs) is the way of action of more than 30% of...
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Synthesis, Characterization of Formazan Derivatives from Isoniazid and Study Their Antioxidant Activity and Molecular Docking
AbstractObjective: Synthesis, Characterization of formazan derivatives and studies the antioxidant activity of prepared compounds and molecular...
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Potential molecular patterns for tuberculosis susceptibility in diabetic patients with poor glycaemic control: a pilot study
Type 2 diabetes (DM2) is an increasingly prevalent disease that challenges tuberculosis (TB) control strategies worldwide. It is significant that DM2...
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Markov State Models of Molecular Simulations to Study Protein Folding and Dynamics
Proteins are essential units of life that govern several functions. Understanding their behavior is closely related to their conformations, native...
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The Role of Molecular Marker Technology in Advancing Eucheumatoid Research
The ability of molecular markers to detect genetic variations between organisms has led to the advancement in DNA barcoding, biodiagnostics,...