QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CL^pro inhibitors.

ABSTRACT: The 3C-like protease (3CL^pro), known as the main protease of SARS-COV, plays a vital role in the viral replication cycle and is a critical target for the development of SARS inhibitor. Comparative sequence analysis has shown that the 3CL^pro of two coronaviruses, SARS-CoV-2 and SARS-CoV, show high structural similarity, and several common features are shared among the substrates of 3CL^pro in different coronaviruses. The goal of this study is the development of validated QSAR models by CORAL software and Monte Carlo optimization to predict the inhibitory activity of 81 isatin and indole-based compounds against SARS CoV 3CL^pro. The models were built using a newer objective function optimization of this software, known as the index of ideality correl

SUBMITTER: Soleymani N 

PROVIDER: S-EPMC10079496 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature