Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters.

Sat, 01 Jan 2022 00:00:00 +0100

Halima Hajji, Marwa Alaqarbeh , Tahar Lakhlifi, Mohammed Aziz Ajana, Nada Alsakhen, Mohammed Bouachrine :
Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters. Comput. Biol. Medicine 150: 106209 (2022)