Novel thiophene–thiazole-Schiff base hybrids: design, synthesis, antimicrobial and antioxidant activity with ADMET prediction, molecular docking and dynamics study
Samira Jarin Khan, Sumita Saznin Marufa, Md. Zamil Sultan, Alin Tasnim Aurora, Joya Debnath, Shanta Easmin, Hiroshi Nishino, Md. Aminul Haque, Mohammad Mostafizur Rahman
Abstract
physicochemical and pharmacokinetic properties with drug-likeness and toxicological parameters were computed and analyzed. Moreover, molecular docking studies and MD simulations were performed for the selected complexes to explore their possible binding interactions and stability.
Topics & Concepts
AntimicrobialChemistryAntioxidantAscorbic acidDPPHCombinatorial chemistryDocking (animal)Biological activityStereochemistryAntibacterial activityAgar diffusion testMinimum inhibitory concentrationIC50Organic chemistryStructure–activity relationshipAgarBiochemistryIn vitroSynthesis and biological activityMulticomponent Synthesis of HeterocyclesSynthesis and Characterization of Pyrroles