Molecular dynamics simulation approach of hybrid chalcone–thiazole complex derivatives for DNA gyrase B inhibition: lead generation† † Electronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3ra00732d

ABSTRACT: Compounds bearing thiazole and chalcone groups have been reported to be excellent leads for antibacterial, antitubercular and anticancer activities. In view of this, we performed quantitative structure–activity relationship studies using QSARINS for dataset preparation and for developing validated QSAR models that can predict novel series of thiazole–chalcone hybrids and further evaluate them for bioactivities. The molecular descriptors AATS8i, AVP-1, MoRSEE17 and GATSe7 were found to be active in predicting the structure–activity relationship. Molecular docking and dynamics simulation studies of the developed leads have shown insights into structural analysis. Furthermore, computational studies using AutoDock and Desmond predicted the key binding interactions responsible for the activity

SUBMITTER: Patan A 

PROVIDER: S-EPMC10424056 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature