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.
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