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Virtual screening and docking of lead like molecules against Glutathione-S-Transferase protein from Brugia malayi
Glutathione-S-transferase(s) (GST) is an important chemotherapeutic target in lymphatic filarasis caused by Brugia malayi and Wuchereria bancrofti. It has been playing an important role as major detoxification enzyme and help in intracellular transportation of hydrophobic substrates. Therefore, it i...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Biomedical Informatics
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6563667/ https://www.ncbi.nlm.nih.gov/pubmed/31223214 http://dx.doi.org/10.6026/97320630014554 |
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author | Venkata Satya Chekkara, Siva Prasad Ranjan Kumar, Priya |
author_facet | Venkata Satya Chekkara, Siva Prasad Ranjan Kumar, Priya |
author_sort | Venkata Satya Chekkara, Siva Prasad |
collection | PubMed |
description | Glutathione-S-transferase(s) (GST) is an important chemotherapeutic target in lymphatic filarasis caused by Brugia malayi and Wuchereria bancrofti. It has been playing an important role as major detoxification enzyme and help in intracellular transportation of hydrophobic substrates. Therefore, it is of interest to screen GST from Brugia malayi with millions of known ligands at the ZINC database using AUTODOCK for the identification of potential inhibitors with improved binding characteristics. We report two potent inhibitors ZINC00179016 and ZINC08385519 which are the molecules of pyrrolidinedione and benzimidazole families respectively as potential inhibitors of GST from Brugia malayi with suitable binding properties. |
format | Online Article Text |
id | pubmed-6563667 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Biomedical Informatics |
record_format | MEDLINE/PubMed |
spelling | pubmed-65636672019-06-20 Virtual screening and docking of lead like molecules against Glutathione-S-Transferase protein from Brugia malayi Venkata Satya Chekkara, Siva Prasad Ranjan Kumar, Priya Bioinformation Hypothesis Glutathione-S-transferase(s) (GST) is an important chemotherapeutic target in lymphatic filarasis caused by Brugia malayi and Wuchereria bancrofti. It has been playing an important role as major detoxification enzyme and help in intracellular transportation of hydrophobic substrates. Therefore, it is of interest to screen GST from Brugia malayi with millions of known ligands at the ZINC database using AUTODOCK for the identification of potential inhibitors with improved binding characteristics. We report two potent inhibitors ZINC00179016 and ZINC08385519 which are the molecules of pyrrolidinedione and benzimidazole families respectively as potential inhibitors of GST from Brugia malayi with suitable binding properties. Biomedical Informatics 2018-12-31 /pmc/articles/PMC6563667/ /pubmed/31223214 http://dx.doi.org/10.6026/97320630014554 Text en © 2018 Biomedical Informatics http://creativecommons.org/licenses/by/3.0/ 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 Venkata Satya Chekkara, Siva Prasad Ranjan Kumar, Priya Virtual screening and docking of lead like molecules against Glutathione-S-Transferase protein from Brugia malayi |
title | Virtual screening and docking of lead like molecules against Glutathione-S-Transferase protein from Brugia malayi |
title_full | Virtual screening and docking of lead like molecules against Glutathione-S-Transferase protein from Brugia malayi |
title_fullStr | Virtual screening and docking of lead like molecules against Glutathione-S-Transferase protein from Brugia malayi |
title_full_unstemmed | Virtual screening and docking of lead like molecules against Glutathione-S-Transferase protein from Brugia malayi |
title_short | Virtual screening and docking of lead like molecules against Glutathione-S-Transferase protein from Brugia malayi |
title_sort | virtual screening and docking of lead like molecules against glutathione-s-transferase protein from brugia malayi |
topic | Hypothesis |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6563667/ https://www.ncbi.nlm.nih.gov/pubmed/31223214 http://dx.doi.org/10.6026/97320630014554 |
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