MOLECULAR DOCKING AND ADME PROFILING OF NOVEL 1,3,4-OXADIAZOLE DERIVATIVES

ABSTRACTThe study utilised a computer-aided drug design to create and evaluate new 1,3,4-oxadiazolederivatives. These derivatives were designed and optimised with the help of ACD/Labs ChemSketch12.0. Their interactions with antibacterial proteins, namely E. coli DNA gyrase B were examinedusing molecular docking studies using AutoDock.These compounds docking scores were comparedwith those of the common medication novobiocin.Compounds 3i and 3g had the best docking score of -8.7 kcal/mol for the antibacterial target,followed by 3e (-8.3 kcal/mol), 3d (-8.1 kcal/mol), and 3b (-8.0 kcal/mol).Novobiocin is thecommon drug, with docking scoreof -7.8 kcal/mol. The compounds 3g and 3i showed encouragingpredicted binding affinity and could be useful lead molecules for additional biological testing.