Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses.

ABSTRACT:

Introduction

SARS-CoV-2 pandemic has presented a significant threat to global health and the economy, necessitating urgent efforts to develop effective antiviral drugs. The main protease (3CLpro) of SARS-CoV-2 is a critical target for antiviral therapy due to its essential role in viral replication.

Methods

In order to find new structural types of 3CLpro inhibitors to facilitate the solution to the problem of new virus resistance. Six potential pharmacologically bioactive compounds were identified by utilizing structure-based virtual screening and in vitro assays from the Topscience database containing 10 million compounds.

Results and discussion

Among these, compounds 34 and 36 exhibited potent inhibitory activity with IC₅₀ values of 6.12 ± 0.42 μM

SUBMITTER: Zong K 

PROVIDER: S-EPMC11557435 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature