ArticleDrug development research2021
Epigallocatechin gallate and theaflavin gallate interaction in SARS-CoV-2 spike-protein central channel with reference to the hydroxychloroquine interaction: Bioinformatics and molecular docking study.
Article in Drug development research, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers.
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Who cites it
40 citing papers in PubMed, 62 citations in OpenAlex.
- In Vitro Inhibitory Effects and Molecular Mechanism of Four Theaflavins on Isozymes of CYP450 and UGTs.Foods (Basel, Switzerland) · 2025Article
- Phytochemical and Biological Biodiversity of Tomato (Mini reviews in medicinal chemistry · 2025Review
- Review
- Recent advances towards natural plants as potential inhibitors of SARS-Cov-2 targets.Pharmaceutical biology · 2023Review
- Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern.Molecular diversity · 2023Article
- Flavonoid as possible therapeutic targets against COVID-19: a scoping review of in silico studies.Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences · 2023Article
- Identification of a Synthetic Polyhydroxyphenolic Resveratrol Analogue, 3,3',4,4',5,5'-Hexahydroxy-Molecules (Basel, Switzerland) · 2023Article
- Computational investigation of natural compounds as potential main protease (MComputers in biology and medicine · 2022Article
- Bioactive compounds as potential angiotensin-converting enzyme II inhibitors against COVID-19: a scoping review.Inflammation research : official journal of the European Histamine Research Society ... [et al.] · 2022Article
- Interaction of Epigallocatechin Gallate and Quercetin with Spike Glycoprotein (S-Glycoprotein) of SARS-CoV-2: In Silico Study.Biomedicines · 2022Article
- Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-Mpro.Proteins · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Multifaceted roles of plant derived small molecule inhibitors on replication cycle of SARS-CoV-2.Microbial pathogenesis · 2022Review
- Therapeutic and prophylactic effect of flavonoids in post-COVID-19 therapy.Phytotherapy research : PTR · 2022Review
- Article
- Virtual screening and in vitro validation of natural compound inhibitors against SARS-CoV-2 spike protein.Bioorganic chemistry · 2022Article
- Prospective Medicinal Plants and Their Phytochemicals Shielding Autoimmune and Cancer Patients Against the SARS-CoV-2 Pandemic: A Special Focus on Matcha.Frontiers in oncology · 2022Review
- Evaluation of bioactive compounds fromVegetos (Bareilly, India) · 2022Article
- Structure-based pharmacophore modeling, virtual screening, and molecular dynamics simulation studies for identification ofFrontiers in medicine · 2022Article
- Novel Drug Design for Treatment of COVID-19: A Systematic Review of Preclinical Studies.The Canadian journal of infectious diseases & medical microbiology = Journal canadien des maladies infectieuses et de la microbiologie medicale · 2022Review
Corrections and comments
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Authors and funding
2 authors at 2 institutions in 2 countries.
Funding
Abstract
SARS-CoV-2 or COVID-19 pandemic global outbreak created the most unstable situation of human health-economy. In the past two decades different parts of the word experienced smaller or bigger outbreak related to human coronaviruses. The spike glycoproteins of the COVID-19 (similar to SARS-CoV) attach to the angiotensin-converting enzyme (ACE2) and transit over a stabilized open state for the viral internalization to the host cells and propagate with great efficacy. Higher rate of mutability makes this virus unpredictable/less sensitive to the protein/nucleic acid based drugs. In this emergent situation, drug-induced destabilization of spike binding to RBD could be a good strategy. In the current study we demonstrated by bioinformatics (CASTp: computed atlas of surface topography of protein, PyMol: molecular visualization) and molecular docking (PatchDock and Autodock) experiments that tea flavonoids catechin products mainly epigallocatechin gallate or other like theaflavin gallate demonstrated higher atomic contact energy (ACE) value, binding energy, Ki value, ligand efficiency, surface area and more amino acid interactions than hydroxychloroquine (HCQ) during binding in the central channel of the spike protein. Moreover, out of three distinct binding sites (I, II and III) of spike core when HCQ binds only with site III (farthest from the nCoV-RBD of ACE2 contact), epigallocatechin gallate and theaflavin gallate bind all three sites. As sites I and II are in closer contact with open state location and viral-host contact area, these drugs might have significant effects. Taking into account the toxicity/side effects by chloroquine/HCQ, present drugs may be important. Our laboratory is working on tea flavonoids and other phytochemicals in the protection from toxicity, DNA/mitochondrial damage, inflammation and so on. The present data might be helpful for further analysis of flavonoids in this emergent pandemic situation.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.