ArticleScientific reports2020
Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2.
Article in Scientific reports, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 125 papers, 1 of them a synthesis that pooled it.
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Who cites it
125 citing papers in PubMed, 1 synthesis or guideline pooled it, 262 citations in OpenAlex.
- Systematic Review on Major Antiviral Phytocompounds from Common Medicinal Plants against SARS-CoV-2.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2024Pooled it
- Efficacy of polyherbal formulations for prevention of COVID-19 infection in high-risk subjects: A randomized open-label controlled clinical trial.Phytotherapy research : PTR · 2022Trial
- Network pharmacology, molecular docking, and experimental validation of the mechanisms of Withaferin a in treating periodontitis.Clinical oral investigations · 2026Article
- Ethnopharmacological and Antiaging Evaluation of Salvia cadmica: Modulation of MMP1/MMP3 and Collagen in Oxidative Stress-Induced Senescence.Chemistry & biodiversity · 2026Article
- Differential Modulation of GLP-1R by Dietary Ginsenosides Points to a Putative Extracellular Allosteric Site.International journal of molecular sciences · 2026Article
- Evaluation of molecular interactions of vaping juice components with ACE2 receptor.Scientific reports · 2026Article
- Anti-inflammatory effects of 3PO in asthmatic airway inflammation: an integrated study using network pharmacology, molecular modelling, andFrontiers in pharmacology · 2026Article
- Boswellic Acid Derived Molecules as SARS-Cov-2 Spike Protein Inhibitors: A Comprehensive Virtual Screening, Triplicate Molecular Dynamic Simulation and Biochemical Validation.Current medicinal chemistry · 2026Article
- Article
- Synthesis and Inhibitory Assessment of ACE2 Inhibitors for SARS-CoV-2: AnThe Journal of organic chemistry · 2025Article
- Article
- Resolving the APN controversy in PEDV infection: Comparative kinetic characterization through single-virus tracking.PLoS pathogens · 2025Article
- Phytochemical composition, in vitro cytotoxicity and in silico ADME/Tox analysis of the active compounds of3 Biotech · 2025Article
- Pyrrolopyrimidine derivatives as dual COX-2/ACE2 inhibitors: design, synthesis, and anti-inflammatory evaluation.Frontiers in molecular biosciences · 2025Article
- Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus.Molecular diversity · 2024Article
- Novel systems biology experimental pipeline reveals matairesinol's antimetastatic potential in prostate cancer: an integrated approach of network pharmacology, bioinformatics, and experimental validation.Briefings in bioinformatics · 2024Article
- SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina.Nucleic acids research · 2024Article
- Hesperidin, a Potential Antiviral Agent against SARS-CoV-2: The Influence of Citrus Consumption on COVID-19 Incidence and Severity in China.Medicina (Kaunas, Lithuania) · 2024Review
- Iterative In Silico Screening for Optimizing Stable Conformation of Anti-SARS-CoV-2 Nanobodies.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Review
65 more citing papers are in PubMed but not listed here.
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Angiotensin converting enzyme 2 (ACE2) (EC:3.4.17.23) is a transmembrane protein which is considered as a receptor for spike protein binding of novel coronavirus (SARS-CoV2). Since no specific medication is available to treat COVID-19, designing of new drug is important and essential. In this regard, in silico method plays an important role, as it is rapid and cost effective compared to the trial and error methods using experimental studies. Natural products are safe and easily available to treat coronavirus affected patients, in the present alarming situation. In this paper five phytochemicals, which belong to flavonoid and anthraquinone subclass, have been selected as small molecules in molecular docking study of spike protein of SARS-CoV2 with its human receptor ACE2 molecule. Their molecular binding sites on spike protein bound structure with its receptor have been analyzed. From this analysis, hesperidin, emodin and chrysin are selected as competent natural products from both Indian and Chinese medicinal plants, to treat COVID-19. Among them, the phytochemical hesperidin can bind with ACE2 protein and bound structure of ACE2 protein and spike protein of SARS-CoV2 noncompetitively. The binding sites of ACE2 protein for spike protein and hesperidin, are located in different parts of ACE2 protein. Ligand spike protein causes conformational change in three-dimensional structure of protein ACE2, which is confirmed by molecular docking and molecular dynamics studies. This compound modulates the binding energy of bound structure of ACE2 and spike protein. This result indicates that due to presence of hesperidin, the bound structure of ACE2 and spike protein fragment becomes unstable. As a result, this natural product can impart antiviral activity in SARS CoV2 infection. The antiviral activity of these five natural compounds are further experimentally validated with QSAR study.
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