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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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Molecular Dynamics Simulation and Docking of MUC1 O-Glycopeptide
Advances in computer performance and computational simulations allow increasing sophistication in applications in biological systems. Molecular...
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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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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 Mechanism of Yangshen Maidong Decoction in the Treatment of Chronic Heart Failure based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations
Chronic heart failure (CHF) is a complex multifactorial clinical syndrome leading to abnormal cardiac structure and function. The severe form of this...
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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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Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations
Proviral Integrations of Moloney-2 (PIM-2) kinase is a promising target for various cancers and other diseases, and its inhibitors hold potential for...
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Exploring the molecular mechanism of Epimedium for the treatment of ankylosing spondylitis based on network pharmacology, molecular docking, and molecular dynamics simulations
Ankylosing spondylitis (AS) is a rheumatic disease that causes inflammation and bone formation in the spine. Despite significant advances in...
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Design, Synthesis, and Molecular Docking of a Novel Pyrimidine Terminal Alkyne Antitumor Agent
AbstractFive compounds were successfully synthesized through several simple steps. Alkynyl plays an indispensable role in the structural modification...
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Synthesis, Biological Evaluation, Molecular Docking, and Molecular Dynamic Simulation Studies of Some New 5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine (Trimethoprim) Derivatives via Modified Mannich-Type Reaction
AbstractObjective: This article is focused on synthesis and characterisation of...
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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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Synthesis, molecular docking and molecular dynamics simulations, drug-likeness studies, ADMET prediction and biological evaluation of novel pyrazole-carboxamides bearing sulfonamide moiety as potent carbonic anhydrase inhibitors
Pyrazoles are unique bioactive molecules with a versatile biological profile and they have gained an important place on pharmaceutical chemistry....
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Identification of potential JNK3 inhibitors through virtual screening, molecular docking and molecular dynamics simulation as therapeutics for Alzheimer’s disease
Alzheimer’s disease (AD) is a complex neurological disorder and no effective drug is available for its treatment. Numerous pathological conditions...
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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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In Silico Investigation against Inhibitors of Alpha-Amylase Using Structure-based Screening, Molecular Docking, and Molecular Simulations Studies
Type-II diabetes mellitus is a chronic disorder that results from fluctuations in the glucose level leading to hyperglycemia with severe adverse...
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Identification of phytocompounds from Paris polyphylla Smith as potential inhibitors for HER2 & VEGFR2 cancer genes using molecular docking and molecular dynamics simulation studies
In the present studies, molecular docking and molecular dynamic simulation analyses were done to identify phytocompounds from Paris polyphylla as...
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Network pharmacology, molecular docking, and molecular dynamics simulation to elucidate the mechanism of anti-aging action of Tinospora cordifolia
Scientific research has demonstrated that Tinospora cordifolia acts as an anti-aging agent in several experimental models, generating global interest...
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A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies
In this work, a novel isatin-Schiff base L2 had been synthesized through a simple reaction between isatin and 2-amino-5-methylthio-1,3,4-thiadiazole....
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High-Throughput Structure-Based Drug Design (HT-SBDD) Using Drug Docking, Fragment Molecular Orbital Calculations, and Molecular Dynamic Techniques
Structure-based drug design (SBDD) is rapidly evolving to be a fundamental tool for faster and more cost-effective methods of lead drug discovery....
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Identification of novel potential inhibitors of monkeypox virus thymidine kinase using molecular docking, molecular dynamics simulation and MM/PBSA methods
The monkeypox spread has been announced a public health emergency of international concern (PHEIC) by the World Health Organization (WHO). Both...
