Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus.

ABSTRACT: QSAR studies of a set of previously synthesized azole derivatives tested against human cytomegalovirus (HCMV) were performed using the OCHEM web platform. The predictive ability of the classification models has a balanced accuracy (BA) of 73-79%. The validation of the models using an external test set proved that the models can be used to predict the activity of newly designed compounds with a reasonable accuracy within the applicability domain (BA = 76-83%). The models were applied to screen a virtual chemical library with expected activity of compounds against HCMV. The five most promising new compounds were identified, synthesized and their antiviral activities against HCMV were evaluated in vitro. Two of them showed some activity against the HCMV strain AD169. According to the results

SUBMITTER: Kovalishyn V 

PROVIDER: S-EPMC10529337 | biostudies-literature | 2023 Jul-Sep

REPOSITORIES: biostudies-literature