ArticlePhytotherapy research : PTR2021
Plant-derived chemicals as potential inhibitors of SARS-CoV-2 main protease (6LU7), a virtual screening study.
Article in Phytotherapy research : PTR, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- PyComp: A Versatile Tool for Efficient Data Extraction, Conversion, and Management in High-throughput Virtual Drug Screening.Current computer-aided drug design · 2025Article
- Identifying plant-derived antiviral alkaloids as dual inhibitors of SARS-CoV-2 main protease and spike glycoprotein through computational screening.Frontiers in pharmacology · 2024Article
- Jinhua Qinggan Granule UHPLC-Q-extractive-Orbitrap-MS assay: Putative identification of 45 potential anti-Covid-19 constituents, confidential addition, and pharmacopoeia quality-markers recommendation.Journal of food and drug analysis · 2023Article
- A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products.Molecules (Basel, Switzerland) · 2023Review
- In silico Screening of Potential SARS-CoV-2 Main Protease Inhibitors fromAdvances and applications in bioinformatics and chemistry : AABC · 2023Article
- Recruitment of chalcone's potential in drug discovery of anti-SARS-CoV-2 agents.Phytotherapy research : PTR · 2022Review
- Virtual screening of substances used in the treatment of SARS-CoV-2 infection and analysis of compounds with known action on structurally similar proteins from other viruses.Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie · 2022Review
- The Main Protease of SARS-CoV-2 as a Target for Phytochemicals against Coronavirus.Plants (Basel, Switzerland) · 2022Review
- The naturally-derived alkaloids as a potential treatment for COVID-19: A scoping review.Phytotherapy research : PTR · 2022Article
- Article
- Phytocompounds and COVID-19: Two years of knowledge.Phytotherapy research : PTR · 2022Article
- Structural Comparison and Drug Screening of Spike Proteins of Ten SARS-CoV-2 Variants.Research (Washington, D.C.) · 2022Article
- Nanotechnology Applications of Flavonoids for Viral Diseases.Pharmaceutics · 2021Review
- Structure and Dynamics of Zika Virus Protease and Its Insights into Inhibitor Design.Biomedicines · 2021Review
- Update on Functional Inhibitors of Acid Sphingomyelinase (FIASMAs) in SARS-CoV-2 Infection.Pharmaceuticals (Basel, Switzerland) · 2021Article
- Plant-derived chemicals as potential inhibitors of SARS-CoV-2 main protease (6LU7), a virtual screening study.Phytotherapy research : PTR · 2021Article
- A Computer-Aided Approach for the Discovery of D-Peptides as Inhibitors of SARS-CoV-2 Main Protease.Frontiers in molecular biosciences · 2021Article
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Abstract
SARS-CoV-2 has caused millions of infections and more than 700,000 deaths. Taking the urgent need to find new therapeutics for coronavirus disease 2019 (COVID-19), a dataset of plant-based natural compounds was selected for the screening of antiviral activity. The viral 3-chymotrypsin-like cysteine protease (Mpro, 3CLpro) was selected as the target. Molecular docking was performed on 2,845 phytochemicals to estimate the spatial affinity for the active sites of the enzyme. The ADMET screening was used for the pharmacological and physicochemical properties of the hit compounds. Nelfinavir and Lopinavir were used as control for binding energy comparison. The top 10 hits, based on the binding energy (Kcal/mol), were Ginkgolide M (-11.2), Mezerein (-11), Tubocurarine (-10.9), Gnidicin (-10.4), Glycobismine A (-10.4), Sciadopitysin Z-10.2), Gnididin (-9.2), Glycobismine A (-10.4), Sciadopitysin (-10.2), Gnididin (-9.20, Emetine (-8.7), Vitexin (-8.3), Calophyllolide (-8.3), and 6-(3,3-Dimethylallyl)galangin (-7.9). The binding energy for nelfinavir and lopinavir were - 9.1 and - 8.4, respectively. Interestingly, some of these natural products were previously shown to possess antiviral properties against various viruses, such as HIV, Zika, and Ebola viruses. Herein, we suggest several phytochemicals as the inhibitors of the main protease of SARS-CoV-2 that could be used in the fight against COVID-19.
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