Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2
College
College of Science
Department/Unit
Chemistry
Document Type
Article
Source Title
Drug Design, Development and Therapy
Volume
10
First Page
1147
Last Page
1157
Publication Date
2016
Abstract
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 LdtMt2, 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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Recommended Citation
Billones, J. B., Carrillo, M. O., Organo, V. G., Macalino, S. Y., Sy, J. A., Emnacen, I. A., Clavio, N. B., & Concepcion, G. P. (2016). Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2. Drug Design, Development and Therapy, 10, 1147-1157. Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/11460
Disciplines
Medicinal-Pharmaceutical Chemistry
Keywords
Antitubercular agents; Mycobacterium tuberculosis
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