Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study
Graphical abstract
Non-bonded interaction of phytocompounds with SARS-CoV-2 MPro and RBD obtained after docking with Autodock Vina [A: Mpro-Balsaminone A; B: Mpro-Oleanderolide; C: Mpro-Proceragenin A; D: RBD-Balsaminone A; E: RBD-Oleanderolide; F: RBD-Proceragenin A ]The protein is shown in cartoon representation and the ligands are shown in stick format while interacting amino acids (shown in stick format) are labelled. The dotted lines indicate the hydrogen bonds.
Keywords
Molecular docking
ADMET analysis
Molecular dynamic simulation
Phytocompounds
COVID-19
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