ArticleJournal, genetic engineering & biotechnology2020
Molecular docking and simulation investigation: effect of beta-sesquiphellandrene with ionic integration on SARS-CoV2 and SFTS viruses.
Article in Journal, genetic engineering & biotechnology, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed, 37 citations in OpenAlex.
- SFTSV: a priority pathogen in need of a cure-reviewing the therapeutic.Archives of microbiology · 2026Review
- Investigation of phytochemical profiling and biological activities of methanol extract fromFrontiers in plant science · 2025Article
- Potential inhibitory properties of structurally modified quercetin/isohamnetin glucosides against SARS-CoV-2 Mpro; molecular docking and dynamics simulation strategies.Informatics in medicine unlocked · 2023Article
- T-cell epitope-based vaccine prediction against Aspergillus fumigatus: a harmful causative agent of aspergillosis.Journal, genetic engineering & biotechnology · 2022Article
- Drummondin E and Flinderole B are potential inhibitors of RNA-dependent RNA polymerase of SARS-CoV-2: anBiotechnologia · 2022Article
- T-cell epitope-based vaccine designing against Orthohantavirus: a causative agent of deadly cardio-pulmonary disease.Network modeling and analysis in health informatics and bioinformatics · 2022Article
- In-Silico Validation ofInternational journal of peptide research and therapeutics · 2022Article
- Prediction of suitable T and B cell epitopes for eliciting immunogenic response against SARS-CoV-2 and its mutant.Network modeling and analysis in health informatics and bioinformatics · 2022Article
- Potential efficacy of existing drug molecules against severe fever with thrombocytopenia syndrome virus: an in silico study.Scientific reports · 2021Article
Corrections and comments
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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
backgroundAt present, viral diseases become major concern for the world. SARS-CoV2 and SFTS viruses are deadly in nature, and there is a need for developing best treatments for them. Modern in silico approaches were found to be very handy in determining putative drug molecules. In this study, we analyze interaction of beta-sesquiphellandrene (compound belongs to ginger) with spike protein (Sp) and membrane glycoprotein polyprotein (MPp).
resultsOur molecular docking and simulation study reveals the perfect binding pocket of Sp and MPp holding beta-sesquiphellandrene (bS). Binding energies for MPp-bS and Sp-bS were found to be - 9.5 kcal/mol and - 10.3 kcal/mol respectively. RMSD and RMSF values for docked complexes were found to be in selectable range, i.e., 1 to 3 Å and 1 to 8 Å respectively. Modern computational tools were used here to make this investigation fast and effective. Further, ADME analysis reveals the therapeutic validations for beta-sesquiphellandrene to act as a useful pharmacoactive compound. Beta-sesquiphellandrene provides not only inhibitory effect on spike protein of SARS-CoV2 but also similar inhibitory effects on membrane glycoprotein polyprotein complex of SFTS virus, which hampers the pathological initiation of the diseases caused by both the viruses, i.e., COVID-19 and severe fever with thrombocytopenia syndrome.
conclusionThis method of computational analysis was found to be rapid and effective, and opens new doors in the domain of in silico drug discovery. Beta-sesquiphellandrene can be used as effective medicine to control these harmful pathogens after wet lab validations.
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