ArticleBriefings in bioinformatics2021
Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2.
Article in Briefings in bioinformatics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 60 papers.
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Who cites it
60 citing papers in PubMed.
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- Computational identification of Ginkgo biloba phytochemicals as dual inhibitors of herpes simplex virus type 1 glycoproteins gB and gD targeting its entry and Alzheimer's disease pathogenesis.Journal, genetic engineering & biotechnology · 2026Article
- Evaluation of Chalcone (ACS omega · 2026Article
- Computational Identification of Natural Inhibitors Targeting Fiber Proteins of FAdV-1 and FAdV-4 Through Integrated Virtual Screening and Molecular Dynamics Simulations.Veterinary sciences · 2026Article
- Efficacy of phytochemicals derived from Artocarpus heterophyllus (Jackfruit) as inhibitors against NS2B/NS3 protease of dengue virus: an in-silico investigation.Scientific reports · 2026Article
- Novel Pyrazoline Derivatives as Therapeutic Candidate for Alzheimer's Disease: An Integrated Network Pharmacology and 3D-QSAR Modelling.Bioinformatics and biology insights · 2026Article
- Binding Interaction and Stability Analysis of Quercetin and its Derivatives as Potential Inhibitors of Triple Negative Breast Cancer (TNBC) against PARP1 Protein: AnCurrent pharmaceutical design · 2026Article
- In silico evaluation of Ocimum sanctum phytochemicals for diabetic foot ulcer therapy through docking, ADMET, DFT, and molecular dynamics.Scientific reports · 2025Article
- A Comprehensive Review of Robinetin: Distribution, Biological Activity and Pharmacokinetic Parameters.International journal of molecular sciences · 2025Review
- Discovery, Herbicidal Activity and Biosynthesis of a Novel Natural Tetramic Acid from Alternaria Species.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- In silico screening of naturally derived dietary compounds as potential butyrylcholinesterase inhibitors for Alzheimer's disease treatment.Scientific reports · 2025Article
- Identifying Exifone as a Dual-Target Agent Targeting Both SARS-CoV-2 3CL Protease and the ACE2/S-RBD Interaction Among Clinical Polyphenolic Compounds.International journal of molecular sciences · 2025Review
- Article
- 1-Dehydro-6-Gingerdione Exerts Anticancer Effects on MDA-MB-231 Cells and in the Xenograft Mouse Model by Promoting the Ferroptosis Pathway.Phytotherapy research : PTR · 2024Article
- Based on Virtual Screening and Simulation Exploring the Mechanism of Plant-Derived Compounds with PINK1 to Postherpetic Neuralgia.Molecular neurobiology · 2024Article
- Modified oxymatrine as novel therapeutic inhibitors against Monkeypox and Marburg virus through computational drug design approaches.Journal of cellular and molecular medicine · 2024Article
- Exploring the therapeutic potential of Thai medicinal plants: in vitro screening and in silico docking of phytoconstituents for novel anti-SARS-CoV-2 agents.BMC complementary medicine and therapies · 2024Article
- Repurposing of Food and Drug Admnistration (FDA) approved library to identify a potential inhibitor ofHeliyon · 2024Article
- Drug target of natural products and COVID-19: how far has science progressed?Annals of medicine and surgery (2012) · 2023Article
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The new coronavirus (SARS-CoV-2) halts the world economy and caused unbearable medical emergency due to high transmission rate and also no effective vaccine and drugs has been developed which brought the world pandemic situations. The main protease (Mpro) of SARS-CoV-2 may act as an effective target for drug development due to the conservation level. Herein, we have employed a rigorous literature review pipeline to enlist 3063 compounds from more than 200 plants from the Asian region. Therefore, the virtual screening procedure helps us to shortlist the total compounds into 19 based on their better binding energy. Moreover, the Prime MM-GBSA procedure screened the compound dataset further where curcumin, gartanin and robinetin had a score of (-59.439, -52.421 and - 47.544) kcal/mol, respectively. The top three ligands based on binding energy and MM-GBSA scores have most of the binding in the catalytic groove Cys145, His41, Met165, required for the target protein inhibition. The molecular dynamics simulation study confirms the docked complex rigidity and stability by exploring root mean square deviations, root mean square fluctuations, solvent accessible surface area, radius of gyration and hydrogen bond analysis from simulation trajectories. The post-molecular dynamics analysis also confirms the interactions of the curcumin, gartanin and robinetin in the similar binding pockets. Our computational drug designing approach may contribute to the development of drugs against SARS-CoV-2.
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