ArticleComputers in biology and medicine2022
Phytochemicals-based targeting RdRp and main protease of SARS-CoV-2 using docking and steered molecular dynamic simulation: A promising therapeutic approach for Tackling COVID-19.
Article in Computers in biology and medicine, 2022. 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, 67 citations in OpenAlex.
- Article
- Feasibility of the inhibitor development for SARS-CoV-2: a systematic approach for drug design.Journal of molecular modeling · 2025Article
- Gaussian Accelerated Molecular Dynamics Simulations Combined with NRIMD to Explore the Mechanism of Substrate Selectivity of Cid1 Polymerase for Different Nucleoside Triphosphates.International journal of molecular sciences · 2025Article
- Design and evaluation of novel triazole derivatives as potential anti-gout inhibitors: a comprehensive molecular modeling study.Frontiers in chemistry · 2025Article
- Immunomodulatory and anticancer effects of moringa polyherbal infusions: potentials for preventive and therapeutic use.Frontiers in immunology · 2025Article
- Calcio-herbal medicine Divya-Swasari-Vati demonstrates acceptable non-clinical safety profile in the repeated-dose 28-day subacute oral toxicity study in Sprague-Dawley rats, under GLP compliance.Frontiers in pharmacology · 2025Article
- Article
- Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CLMolecules (Basel, Switzerland) · 2024Article
- Drug repurposing to tackle parainfluenza 3 based on multi-similarities and network proximity analysis.Frontiers in pharmacology · 2024Article
- Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study.Journal of molecular modeling · 2023Article
- Covalent Inhibitors from Saudi Medicinal Plants Target RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2.Viruses · 2023Article
- COVID-19 associated thyroid dysfunction and other comorbidities and its management using phytochemical-based therapeutics: a natural way.Bioscience reports · 2023Review
- Internet-of-medical-things integrated point-of-care biosensing devices for infectious diseases: Toward better preparedness for futuristic pandemics.Bioengineering & translational medicine · 2023Review
- Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective.Informatics in medicine unlocked · 2023Article
- Identification of new inhibitors of NS5 from dengue virus using saturation transfer difference (STD-NMR) and molecular docking studies.RSC advances · 2022Article
- High-efficacy antimicrobial acyclicPolymer bulletin (Berlin, Germany) · 2022Article
- Biosensors based detection of novel biomarkers associated with COVID-19: Current progress and future promise.Biosensors & bioelectronics: X · 2022Review
- Attitude of parents toward vaccination against COVID-19 for own children in Jordan: A cross-sectional study.Informatics in medicine unlocked · 2022Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The ongoing COVID-19 pandemic has affected millions of people worldwide and caused substantial socio-economic losses. Few successful vaccine candidates have been approved against SARS-CoV-2; however, their therapeutic efficacy against the mutated strains of the virus remains questionable. Furthermore, the limited supply of vaccines and promising antiviral drugs have created havoc in the present scenario. Plant-based phytochemicals (bioactive molecules) are promising because of their low side effects and high therapeutic value. In this study, we aimed to screen for suitable phytochemicals with higher therapeutic value using the two most crucial proteins of SARS-CoV-2, the RNA-dependent RNA polymerase (RdRp) and main protease (Mpro). We used computational tools such as molecular docking and steered molecular dynamics simulations to gain insights into the different types of interactions and estimated the relative binding forces between the phytochemicals and their respective targets. To the best of our knowledge, this is the first report that not only involves a search for a therapeutic bioactive molecule but also sheds light on the mechanisms underlying target inhibition in terms of calculations of force and work needed to extractthe ligand from the pocket of its target. The complexes showing higher binding forces were subjected to 200 ns molecular dynamic simulations to check the stability of the ligand inside the binding pocket. Our results suggested that isoskimmiwallin and terflavin A are potential inhibitors of RdRp, whereas isoquercitrin and isoorientin are the lead molecules against Mpro. Collectively, our findings could potentially aid in the development of novel therapeutics against COVID-19.
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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.