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Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor
Glucosamine-6-phosphate synthase (G6PS) (EC 2.6.1.16) is a known target for anti-bacterial and anti-fungal infections. Therefore, it is of interest to design potential inhibitors using 1, 5 benzo-thiazepine skeleton with appropriate modifications. We report the binding data for 20 derivatives of the...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Biomedical Informatics
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4702029/ https://www.ncbi.nlm.nih.gov/pubmed/26770025 http://dx.doi.org/10.6026/97320630011525 |
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author | Chennu, Maruthi Malya Prasada Rao Abdul, Rahaman Shaik Yejella, Rajendra Prasad |
author_facet | Chennu, Maruthi Malya Prasada Rao Abdul, Rahaman Shaik Yejella, Rajendra Prasad |
author_sort | Chennu, Maruthi Malya Prasada Rao |
collection | PubMed |
description | Glucosamine-6-phosphate synthase (G6PS) (EC 2.6.1.16) is a known target for anti-bacterial and anti-fungal infections. Therefore, it is of interest to design potential inhibitors using 1, 5 benzo-thiazepine skeleton with appropriate modifications. We report the binding data for 20 derivatives of the skeleton molecule to G6PS having binding energy from -7.35 to -9.99 Kcal/mol with predicted IC50 value range of 4.11 to 47.68 nano-molar. It should be noted that this data should be further evaluated using in vitro and in vivo studies for safety, activity, efficacy and toxicity. |
format | Online Article Text |
id | pubmed-4702029 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | Biomedical Informatics |
record_format | MEDLINE/PubMed |
spelling | pubmed-47020292016-01-14 Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor Chennu, Maruthi Malya Prasada Rao Abdul, Rahaman Shaik Yejella, Rajendra Prasad Bioinformation Hypothesis Glucosamine-6-phosphate synthase (G6PS) (EC 2.6.1.16) is a known target for anti-bacterial and anti-fungal infections. Therefore, it is of interest to design potential inhibitors using 1, 5 benzo-thiazepine skeleton with appropriate modifications. We report the binding data for 20 derivatives of the skeleton molecule to G6PS having binding energy from -7.35 to -9.99 Kcal/mol with predicted IC50 value range of 4.11 to 47.68 nano-molar. It should be noted that this data should be further evaluated using in vitro and in vivo studies for safety, activity, efficacy and toxicity. Biomedical Informatics 2015-12-31 /pmc/articles/PMC4702029/ /pubmed/26770025 http://dx.doi.org/10.6026/97320630011525 Text en © 2015 Biomedical Informatics This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License. |
spellingShingle | Hypothesis Chennu, Maruthi Malya Prasada Rao Abdul, Rahaman Shaik Yejella, Rajendra Prasad Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor |
title | Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor |
title_full | Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor |
title_fullStr | Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor |
title_full_unstemmed | Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor |
title_short | Molecular docking based screening of G6PS with 1, 5 Benzothiazepine derivates for a potential inhibitor |
title_sort | molecular docking based screening of g6ps with 1, 5 benzothiazepine derivates for a potential inhibitor |
topic | Hypothesis |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4702029/ https://www.ncbi.nlm.nih.gov/pubmed/26770025 http://dx.doi.org/10.6026/97320630011525 |
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