Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease.

S, C; DK, S; V, Ragunathan; P, Tiwari; S, A; BD, P

doi:10.1080/07391102.2020.1815584

Public

Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease.

Shared by NobleBlocks on Sep 8, 2020 • 12:00 AM UTC

Authors:

C S

S DK

Ragunathan V

Abstract

The study aims to evaluate the potency of two hundred natural antiviral phytocompounds against the active site of the Severe Acquired Respiratory Syndrome - Coronavirus - 2 (SARS-CoV-2) Main-Protease (M<sup>pro</sup>) using AutoDock 4.2.6. The three- dimensional crystal structure of the M<sup>pro</s...

Subject

Molecular Dynamics Simulations

Pharmacokinetic Properties

Covid-19

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