Meta analysis of molecular property patterns and filtering of public datasets...
ABSTRACT
1. ‘DESIGN, SYNTHESIS, CHARACTERIZATION, AND
BIOLOGICAL EVALUATION OF BENZOTHIAZOLE
DERIVATIVES AS ANTI-TUBERCULAR AGENTS.’
Abstract: Tuberculosis (TB) infection is caused mainly by Mycobacterium tuberculosis
(MTB) and it is one of the most threatening and wide spread infectious diseases in the
world. Due to the emergence of multi drug-resistant strains of Mycobacterium
tuberculosis, there is an urgent need to develop relatively new inexpensive drugs. The two
main challenges of drug discovery are: identifying new microbial proteins for which to
direct drug discovery efforts, and designing innovative drugs which target existing
proteins. Benzothiazole derivatives are found to have diverse chemical reactivity and
broad spectrum of pharmacological activity. In this present study, 10 ligand molecules
(benzothiazole derivatives) were docked with the Isoniazid drug receptors of
Mycobacterium tuberculosis using iGEMDOCK and Autodock. Among them, three
compounds showed significant inhibitory activity with the receptors at a very low energy
value. This was also found to follow the Lipinski’s Rule of five and showed the
druglikeliness and bioavailability.The newly synthesized compounds were confirmed by
analyticalFTIR and GC mass spectral data. The newly synthesized compounds were
screened in vitro anti-tubercular activity against TB strain such as H37Rv (ATCC 25177)
by REMA ASSAY. Among the synthesized compounds in the series, test compound was
found to exhibit significant activity H37Rv respectively when compared to standard
drugs.
KEYWORDS: molecular Docking, benzothiazole derivatives, characterization, anti-
tubercular activity