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2025
Computational Design of Pyrrolo[2,1‐f]triazine‐Based Dual Wild‐Type/Mutant EGFR Inhibitors: Pharmacophore Modelling, 3D‐QSAR, Quantum Chemistry, and Post‐MD Studies for Breast Cancer Therapeutics
Peptide Science
2025
Bioactive metabolites of licorice and thyme as potential inhibitors of Cox1 enzyme of phytopathogens of Capsicum annuum L.: In-silico approaches
Journal of Biomolecular Structure and Dynamics
2025
In Vitro and In Silico Evaluation of the Potential Anti-Prostate Cancer Activity of Rosmarinus officinalis L. Leaf Extracts
International Journal of Molecular Sciences
2025
Exploration of effective pharmacological inhibitors for NS5 protein through computational approach: A strategy to combat the neglected Kyasanur forest disease virus
PLOS One
2025
Inhibition Potential of Quercetin Similar Compounds to SARS‐CoV‐2 Main Protease by High‐Throughput Virtual Screening, Molecular Simulations, ADMET Analysis, and DFT Studies
Chemistry & Biodiversity
2025
In Silico Evaluation of Potential Hit Molecules Against Multiple Serotypes of Dengue Virus Envelope Glycoprotein
Molecules
2024
Probing Dual Covalent Irreversible Inhibition of EGFR/FGFR4 by Electrophilic-Based Natural Compounds to Overcome Resistance and Enhance Combination Therapeutic Potentials and Management of Hepatocellular Carcinoma (HCC)
The Protein Journal
2024
Mechanisms of Selected Cassipourea Metabolites for Melasma Treatment: Network Pharmacology and Molecular Dynamics Study
F1000Research
2024
Bioinformatics study of selective inhibitor from <i>Garcinia mangostana</i> L. tackle HIV‑1 infection
Food systems
2024
Bioactive Compounds in Citrus reticulata Peel Are Potential Candidates for Alleviating Physical Fatigue through a Triad Approach of Network Pharmacology, Molecular Docking, and Molecular Dynamics Modeling
Nutrients
2024
Structure optimization and molecular dynamics studies of new tumor-selective s -triazines targeting DNA and MMP-10/13 for halting colorectal and secondary liver cancers
Journal of Enzyme Inhibition and Medicinal Chemistry
2024
Pantothenate kinase: A promising therapeutic target against pathogenic Clostridium species
Heliyon
2024
Clitoria ternatea L. (Butterfly Pea) Flower Against Endometrial Pain: Integrating Preliminary In Vivo and In Vitro Experimentations Supported by Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Studies
Life
2024
Computational identification of Vernonia cinerea-derived phytochemicals as potential inhibitors of nonstructural protein 1 (NSP1) in dengue virus serotype-2
Frontiers in Pharmacology
2024
Computational Exploration of Potential Pharmacological Inhibitors Targeting the Envelope Protein of the Kyasanur Forest Disease Virus
Pharmaceuticals
2024
Computational Screening of FDA‐Approved Hepatitis C Drugs for Inhibition of VEGFR2 in Liver Cancer
ChemistrySelect
2023
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and molecular dynamics simulations
SAR and QSAR in Environmental Research
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