Abstract

STRUCTURAL OPTIMIZATION AND DOCKING STUDIES OF IMIDAZO [2,1-B][1,3,4]THIADIAZOLE DERIVATIVES AS FTSZ CELL DIVISION PROTEIN INHIBITORS IN MYCOBACTERIUM TUBERCULOSIS

Swayansiddha Tripathy* and Susanta Kumar Sahu

Abstract

Filamentous temperature-sensitive protein Z (FtsZ) is recently considerable as attractive target for anti-bacterial drug discovery. The inhibition action of Filamenting temperature-sensitive mutant Z, an indispensable and highly conserved bacterial cytokinesis protein, is a favourable perspective for the development of a new class of antibacterial agents The series of imidazo[2,1-b][1,3,4]thiadiazole derivatives has been reported as an antitubercular activity. In view of antimycobacterial activity, it is targeted to FtsZ protein. Molecular mechanics studies of imidazo[2,1-b][1,3,4]thiadiazole derivatives were performed according to the Hartree-Fock (HF) calculation method by Argus Lab 4.0.1 software. Our docking studies revealed that all the compounds (1-10) have the potential to inhibit FtsZ protein with a binding energy in a range of -4.78 to -6.08 Kcal/mol.

Keywords: FtsZ, Argus Lab 4.0.1, conformational analysis, HOMO, LUMO.