Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2

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...

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Main Authors: Billones, Junie B., Carrillo, Maria Constancia O., Organo, Voltaire G., Macalino, Stephani Joy Y., Sy, Jamie Bernadette A., Emnacen, Inno A., Clavio, Nina Abigail B., Concepcion, Gisela P.
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Published: Animo Repository 2016
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Online Access:https://animorepository.dlsu.edu.ph/faculty_research/11460
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Institution: De La Salle University
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-117072024-01-16T06:17:57Z Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2 Billones, Junie B. Carrillo, Maria Constancia O. Organo, Voltaire G. Macalino, Stephani Joy Y. Sy, Jamie Bernadette A. Emnacen, Inno A. Clavio, Nina Abigail B. Concepcion, Gisela P. 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. 2016-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/11460 Faculty Research Work Animo Repository Antitubercular agents Mycobacterium tuberculosis Medicinal-Pharmaceutical Chemistry
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Antitubercular agents
Mycobacterium tuberculosis
Medicinal-Pharmaceutical Chemistry
spellingShingle Antitubercular agents
Mycobacterium tuberculosis
Medicinal-Pharmaceutical Chemistry
Billones, Junie B.
Carrillo, Maria Constancia O.
Organo, Voltaire G.
Macalino, Stephani Joy Y.
Sy, Jamie Bernadette A.
Emnacen, Inno A.
Clavio, Nina Abigail B.
Concepcion, Gisela P.
Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2
description 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.
format text
author Billones, Junie B.
Carrillo, Maria Constancia O.
Organo, Voltaire G.
Macalino, Stephani Joy Y.
Sy, Jamie Bernadette A.
Emnacen, Inno A.
Clavio, Nina Abigail B.
Concepcion, Gisela P.
author_facet Billones, Junie B.
Carrillo, Maria Constancia O.
Organo, Voltaire G.
Macalino, Stephani Joy Y.
Sy, Jamie Bernadette A.
Emnacen, Inno A.
Clavio, Nina Abigail B.
Concepcion, Gisela P.
author_sort Billones, Junie B.
title Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2
title_short Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2
title_full Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2
title_fullStr Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2
title_full_unstemmed Toward antituberculosis drugs: In silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2
title_sort toward antituberculosis drugs: in silico screening of synthetic compounds against mycobacterium tuberculosis l,d-transpeptidase 2
publisher Animo Repository
publishDate 2016
url https://animorepository.dlsu.edu.ph/faculty_research/11460
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