Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CL^pro enzyme for COVID-19 therapy: a computer-aided drug design approach.

ABSTRACT: Small molecules such as 9,10-dihydrophenanthrene derivatives have remarkable activity toward inhibition of SARS-CoV-2 3CL^pro and COVID-19 proliferation, which show a strong correlation between their structures and bioactivity. Therefore, these small compounds could be suitable for clinical pharmaceutical use against COVID-19. The objective of this study was to remodel the structures of 9,10-dihydrophenanthrene derivatives to achieve a powerful biological activity against 3CL^pro and favorable pharmacokinetic properties for drug design and discovery. Therefore, by the use of bioinformatics techniques, we developed robust 3D-QSAR models that are capable of describing the structure-activity relationship for 46 molecules based on 9,10-dihydrophenanthrene derivatives using

SUBMITTER: Daoui O 

PROVIDER: S-EPMC9261181 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature