ArticleJournal of molecular liquids2021
Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2.
Article in Journal of molecular liquids, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Metabolomics-Driven Bioactivity-Guided Isolation and Molecular Docking Reveal Antibreast Cancer Metabolome Heterogeneity in Polygonum spp.Biomedical chromatography : BMC · 2026Article
- Synthesis and Antidiabetic Evaluation of Novel 2,4-Thiazolidinedione Derivatives Targeting Key Carbohydrate-Digesting Enzymes.Molecules (Basel, Switzerland) · 2026Article
- Machine learning-powered qualitative structure properties relationship models for prediction of corrosion inhibition efficiencies of triazoles.Journal of computer-aided molecular design · 2026Article
- In silico evaluation of (benzo)chromeno[3,4-c]pyridine derivative as dual EGFR/HER2 inhibitors for non-small cell lung cancer.Scientific reports · 2026Article
- In Silico Evaluation of Acalypha indica Phytochemicals as Potential Antifungal Agents Targeting Saccharomyces cerevisiae Lanosterol 14-Alpha Demethylase.Cell biochemistry and biophysics · 2025Article
- Targeting Oxidative Stress and Neuroinflammation: Epigallocatechin-3-gallate-Selenium Nanoparticles Mitigate Sleep Deprivation-Induced Cortical Impairment.International journal of molecular sciences · 2025Article
- Network pharmacology unveils the intricate molecular landscape of Chrysin in breast cancer therapeutics.Discover oncology · 2025Article
- Exploring the Therapeutic Potential of Coumarin-thiazolotriazole Pharmacophores for SARS-CoV-2 Spike Protein throughCurrent medicinal chemistry · 2025Article
- Vericiguat attenuates cyclosporine A-induced nephropathy by targeting the NF-κB/TGF-β1 axis: an integrated network pharmacology, Mendelian randomization, and experimental study.Frontiers in immunology · 2025Article
- Based on Virtual Screening and Simulation Exploring the Mechanism of Plant-Derived Compounds with PINK1 to Postherpetic Neuralgia.Molecular neurobiology · 2024Article
- Structural, dynamic behaviour, in-vitro and computational investigations of Schiff's bases of 1,3-diphenyl urea derivatives against SARS-CoV-2 spike protein.Scientific reports · 2024Article
- Article
- Recent advances in the exploration and discovery of SARS-CoV-2 inhibitory peptides from edible animal proteins.Frontiers in nutrition · 2024Review
- Investigations of Electronic, Structural, and In Silico Anticancer Potential of Persuasive Phytoestrogenic Isoflavene-Based Mannich Bases.Molecules (Basel, Switzerland) · 2023Article
- β-Caryophyllene Acts as a Ferroptosis Inhibitor to Ameliorate Experimental Colitis.International journal of molecular sciences · 2022Article
- The Development of Pharmacophore Models for the Search of New Natural Inhibitors of SARS-CoV-2 Spike RBD-ACE2 Binding Interface.Molecules (Basel, Switzerland) · 2022Article
- Review
- Host Cell and SARS-CoV-2-Associated Molecular Structures and Factors as Potential Therapeutic Targets.Cells · 2021Review
Corrections and comments
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Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The scientific community is continuously working to discover drug candidates against potential targets of SARS-CoV-2, but effective treatment has not been discovered yet. The virus enters the host cell through molecular interaction with its enzymatic receptors i.e., ACE2 and TMPRSS2, which, if, synergistically blocked can lead to the development of novel drug candidates. In this study, 1503 natural bioactive compounds were screened by HTVS, followed by SP and XP docking using Schrodinger Maestro software. Bio-0357 (protozide) and Bio-597 (chrysin) were selected for dynamics simulation based on synergistic binding affinity on S1 (docking score -9.642 and -8.78 kcal/mol) and S2 domains (-5.83 and -5.3 kcal/mol), and the RMSD, RMSF and Rg analyses showed stable interaction. The DFT analysis showed that the adsorption of protozide/chrysin, the band gap of protozide/chrysin-F/G reduced significantly. From SERS, results, it can be concluded that QDs nanocluster will act as a sensor for the detection of drugs. The docking study showed Bio-0357 and Bio-0597 bind to both S1 and S2 domains through stable molecular interactions, which can lead to the discovery of new drug candidates to prevent the entry of SARS-CoV-2. This in-silico study may be helpful to researchers for further in vitro experimental validation and development of new therapy for COVID-19.
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