Inhibition of Mycobacterium tuberculosis InhA (Enoyl-acyl carrier protein reductase) by synthetic Chalcones: a molecular modelling analysis and in-vitro evidence

Tuberculosis (TB) is a serious infectious disease caused by the bacillus Mycobacterium tuberculosis (Mtb). The World Health Organization (WHO) estimates that 1.8 million people die each year from TB, with 10 million new cases being registered each year. In this study, 50 Chalcones were developed, fi...

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Bibliographic Details
Published in:Journal of biomolecular structure & dynamics 2023-08, Vol.41 (12), p.5399-5417
Main Authors: Dhivya, L. S., Sarvesh, Sabarathinam, S., Ankul Singh
Format: Article
Language:English
Subjects:
Acyl Carrier Protein - metabolism
Acyl Carrier Protein - pharmacology
Antitubercular Agents - chemistry
Bacterial Proteins - chemistry
Chalcones
Chalcones - pharmacology
Humans
InhA
Microbial Sensitivity Tests
molecular modelling
Mycobacterium tuberculosis
Oxidoreductases - metabolism
Structure-Activity Relationship
toxicity
Tuberculosis - drug therapy
Tuberculosis - microbiology
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Summary:Tuberculosis (TB) is a serious infectious disease caused by the bacillus Mycobacterium tuberculosis (Mtb). The World Health Organization (WHO) estimates that 1.8 million people die each year from TB, with 10 million new cases being registered each year. In this study, 50 Chalcones were developed, five of which were synthesized, and their inhibitory effects against Mtb were studied. The discovery of new powerful inhibitors with IC 50 values in the sub-micro molar range resulted from the development of structure-activity relationships (SAR). The goal of the molecular modelling studies was to uncover the most important structural criteria underpinning the binding affinity and selectivity of this class of inhibitors as possible anti-TB drugs. Because of their great efficacy and selectivity, our developed nitro and benzyloxy substituted Chalcones compounds appear to be promising anti-TB therapies. Communicated by Ramaswamy H. Sarma
ISSN:0739-1102
1538-0254
DOI:10.1080/07391102.2022.2086922