Molecular dynamics simulation approach of hybrid chalcone–thiazole complex derivatives for DNA gyrase B inhibition: lead generation
Afroz Patan, M. Vijey Aanandhi, Pushparathinam Gopinath
Abstract
drug likeliness properties. The lead compound 178 generated through this study creates a route for the optimization and development of novel drugs against tuberculosis infections. RMSD, RMSF, RoG, H-bond and SASA analysis confirmed the stable binding of compound 178 with the 6J90 structure. In addition, MM-PBSA and MM-GBSA also confirm the docking results. We propose the designed compound 178 as the best theoretical lead, which may further be experimentally studied for selective inhibition.
Topics & Concepts
ThiazoleSasaMolecular dynamicsChalconeIn silicoAutoDockQuantitative structure–activity relationshipChemistryDocking (animal)Lead compoundCombinatorial chemistryDNA gyraseFlavanoneStereochemistryComputational chemistryBiochemistryBiologyFlavonoidAntioxidantEscherichia coliIn vitroPaleontologyMedicineGeneNursingSynthesis and biological activityComputational Drug Discovery MethodsClick Chemistry and Applications