IN SILICO DESIGN, DOCKING, SYNTHESIS AND ANTIMICROBIAL EVALUATION OF 2,5-DISUBSTITUTED 1,3,4-OXADIAZOLE DERIVATIVES

Emergence of resistant bacterial and fungal strains towards existing antimicrobial agents is one of the major motives for research and development of new molecules to defend them. Oxadiazole is a major compound of heterocyclic nucleus for the development of new drugs. Oxadiazole ring system could be incorporated into many more ring systems which itself have their own activity and could lead to potent and highly active compounds. In silico is an expression used to mean “performed on computer or via computer Simulation”. Docking is a method used to identify the fit between a receptor and a potential ligand. In this research work In silico design of 2,5-disubstituted 1,3,4-oxadiazole derivatives were carried out by Schrodinger software for antimicrobial activity. The antibacterial and antifungal proteins were selected from Protein Data Bank and docked with hundred derivatives of 2,5-disubstituted 1,3,4-oxadiazole by using glide XP. Then five derivatives with highest glide Score were selected and synthesized. Synthesis was a microwave cyclisation reaction between hydrazide and various aromatic acids. The newly synthesized derivatives were characterized and confirmed by physical and spectral studies. These compounds were screened for antibacterial activity against Escherichia coli and Staphylococcus aures, antifungal activity against Aspergillius niger and Candida albicans. Synthesized compounds exhibit significant biological activity and can certainly hold greater promise in discovering safer biologically active molecules