Molecular docking study of Indonesian phytochemicals as inhibitor of 6-HB formation by binding to HR1 subunit of SARSCOV-2 S2 protein
Keywords:
COVID-19, in silico screening, molecular docking, Indonesian phytochemicals, β-carotene
Abstract
Coronavirus disease 2019 (COVID-19) is still as global pandemic. No officially drugs to treat COVID-19 are available until now. Increasing number of patients and deaths trigger new antiCOVID-19 discovery efforts. In this study, we have conducted in silico screening employing molecular docking for Indonesian phytochemicals. Docking process was performed by employing AutoDock4 software on crystal structure 6VSB. Based on molecular docking results, several compounds had potential as antiCOVID-19 drugs, such as β-carotene, veramiline, ecliptalbine, betulinic acid, and lupeol. β-carotene was the most potential compound to treat COVID-19.
References
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[21] MarvinSketch, 18.25, ChemAxon (https://www.chemaxon.com)
[22] Dassault System BIOVIA. Discovery Studio Visualizer. V.17.2.0. 2016. San Diego: Dassault Systems.
[23] Majeed A, Hussain W, Yasmin F, Akhtar A, Rasool N. Virtual screening of phytochemicals by targeting HR1 domain of SARS-CoV-2 S protein: molecular docking, molecular dynamics simulations, and DFT studies. Biomed Res. Int. 2021; 2021: 1-19.
