2.1. Molecular modeling platform

Selma Houchi; Zakia Messasma

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2.1. Molecular modeling platform

SH Selma Houchi

ZM Zakia Messasma

This method is extracted from research article: J Mol Struct, Apr 2022

Exploring the inhibitory potential of Saussurea costus and Saussurea involucrata phytoconstituents against the Spike glycoprotein receptor binding domain of SARS-CoV-2 Delta (B.1.617.2) variant and the main protease (Mpro) as therapeutic candidates, using Molecular docking, DFT, and ADME/Tox studies

DOI: 10.1016/j.molstruc.2022.133032

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Molecular docking and ADMET/Tox studies were performed using Molecular Operating Environment (MOE) version 2019.10 molecular modeling software and Discovery Studio (DS) 2.0 Software (Studio 2.5, Accelrys, Co. Ltd., San Diego, CA, USA), respectively. DFT calculations were performed by Gaussian 09 suite of program at 6–31 G (d,p) basis set.

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