Journal
DRUG DESIGN DEVELOPMENT AND THERAPY
Volume 10, Issue -, Pages 1147-1157Publisher
DOVE MEDICAL PRESS LTD
DOI: 10.2147/DDDT.S97043
Keywords
antituberculosis drug discovery; virtual screening; docking
Categories
Funding
- UP System Emerging Interdisciplinary Research Program [OVPAA-EIDR 12-001-121102]
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Mycobacterium tuberculosis (Mtb) the main causative agent of tuberculosis, is the main reason why this disease continues to be a global public health threat. It is therefore imperative to find a novel antitubercular drug target that is unique to the structural machinery or is essential to the growth and survival of the bacterium. One such target is the enzyme L,D-transpeptidase 2, also known as Ldt(Mt2), a protein primarily responsible for the catalysis of 3 -> 3 cross-linkages that make up the mycolyl-arabinogalactan-peptidoglycan complex of Mtb. In this study, structure-based pharmacophore screening, molecular docking, and in silico toxicity evaluations were employed in screening compounds from a database of synthetic compounds. Out of the 4.5 million database compounds, 18 structures were identified as high-scoring, high-binding hits with very satisfactory absorption, distribution, metabolism, excretion, and toxicity properties. Two out of the 18 compounds were further subjected to in vitro bioactivity assays, with one exhibiting a good inhibitory activity against the Mtb H37Ra strain.
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