Can I read Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies on EtoBox?

Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies by Mithun Rudrapal; Ismail Celik; Sampath Chinnam; Mohammad Azam Ansari; Johra Khan; Saad Alghamdi; Mazen Almehmadi; James H. Zothantluanga; Shubham J. Khairnar is a Agricultural and Biological Sciences article available to read on EtoBox.

What is Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies about?

The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications; these viral enzymes have been recognized as one of the most favorable targets for drug discovery against SARS-CoV-2. In the present study, we screened 225 phytocompounds present in 28 different Indian spices to identify compounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro. Molecular docking, molecular dynamics simulation, molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) binding free energy calculations, and absorption, distribution, metabolism, excretion and toxicity (ADMET) studies were done. Based on binding affinity, dynamics behavior, and binding free energies, the present study identifies pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate derivative (PDT), rutin, and dihyroxy-oxan-phenyl-chromen-4-one derivative (DOC), luteolin-7-glucoside-4′-neohesperidoside as promising inhibitors of SARS-CoV-2 Mpro and PLpro, respectively.

Who reads Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies?

Author

Mithun Rudrapal; Ismail Celik; Sampath Chinnam; Mohammad Azam Ansari; Johra Khan; Saad Alghamdi; Mazen Almehmadi; James H. Zothantluanga; Shubham J. Khairnar

Publisher

Elsevier BV

Published

2022

Language

EN

Field

Agricultural and Biological Sciences (Life Sciences)