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Identification of N-Benzylated Indole Mannich Bases as Potential Anti TB Agents by Using Computational Studies and Molecular Hybridization Technique.

Abstract：

INTRODUCTION:Morbidity and mortality due to tuberculosis are rising steadily. Despite having efficient drugs and treatment protocols, microbial drug resistance often leads to treatment failure. Efforts to bring novel drugs to combat this menace are hampered by several issues including problems in gaining industry support, motivation and ethical issues clinical trials. Bedaquiline and Delaminid are the only novel drugs approved in the last three decades for treating TB. A few more molecules and drug combinations are still in clinical trials. One such drug is the BM212, a potent anti-TB agent which acts by a novel mechanism of action. METHODS:In the present study, we used virtual screening method with a combination of molecular hybridization technique to design N-benzylated Indole Mannich bases as potent anti-TB agent based on BM212 pharmacophore. The library of designed molecules was prepared and screened using BM212 model. The top 5 'hit' molecules were selected (with good TC score >1.15), synthesized and screened for anti TB activity by MABA assay method. RESULTS AND CONCLUSION:All the compounds showed excellent anti TB activity, of which 4 compounds have shown MIC ≤12.5 µg/mL. Our protocol could help in the designing of newer anti-TB agents with better bioactivity profile.

journal_name

Curr Comput Aided Drug Des

journal_title

Current computer-aided drug design

authors

Kumar Muthyala MK,Jamullamudi RN,Sangeeta GPV,Kurre PN

doi

10.2174/1573409914666180423093049

subject

Has Abstract

pub_date

2018-01-01 00:00:00

pages

200-206

issue

3

eissn

1573-4099

issn

1875-6697

pii

CAD-EPUB-89899

journal_volume

14

pub_type

杂志文章

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