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Identification of Lead Compounds against Scm (fms10) in Enterococcus faecium Using Computer Aided Drug Designing

(1) Background: Enterococcus faecium DO is an environmental microbe, which is a mesophilic, facultative, Gram-positive, and multiple habitat microorganism. Enterococcus faecium DO is responsible for many diseases in human. The fight against infectious diseases is confronted by the development of mul...

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Autores principales: Rasheed, Muhammad Asif, Iqbal, Muhammad Nasir, Saddick, Salina, Ali, Iqra, Khan, Falak Sher, Kanwal, Sumaira, Ahmed, Dawood, Ibrahim, Muhammad, Afzal, Umara, Awais, Muhammad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7909823/
https://www.ncbi.nlm.nih.gov/pubmed/33494233
http://dx.doi.org/10.3390/life11020077
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author Rasheed, Muhammad Asif
Iqbal, Muhammad Nasir
Saddick, Salina
Ali, Iqra
Khan, Falak Sher
Kanwal, Sumaira
Ahmed, Dawood
Ibrahim, Muhammad
Afzal, Umara
Awais, Muhammad
author_facet Rasheed, Muhammad Asif
Iqbal, Muhammad Nasir
Saddick, Salina
Ali, Iqra
Khan, Falak Sher
Kanwal, Sumaira
Ahmed, Dawood
Ibrahim, Muhammad
Afzal, Umara
Awais, Muhammad
author_sort Rasheed, Muhammad Asif
collection PubMed
description (1) Background: Enterococcus faecium DO is an environmental microbe, which is a mesophilic, facultative, Gram-positive, and multiple habitat microorganism. Enterococcus faecium DO is responsible for many diseases in human. The fight against infectious diseases is confronted by the development of multiple drug resistance in E. faecium. The focus of this research work is to identify a novel compound against this pathogen by using bioinformatics tools and technology. (2) Methods: We screened the proteome (accession No. PRJNA55353) information from the genome database of the National Centre for Biotechnology Information (NCBI) and suggested a potential drug target. I-TASSER was used to predict the three-dimensional structure of the protein, and the structure was optimized and minimized by different tools. PubChem and ChEBI were used to retrieve the inhibitors. Pharmacophore modeling and virtual screening were performed to identify novel compounds. Binding interactions of compounds with target protein were checked using LigPlot. pkCSM, SwissADME, and ProTox-II were used for adsorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. (3) Results: Novel selected compounds have improved absorption and have better ADMET properties. Based on our results, the chemically identified inhibitor ZINC48942 targeted the receptor that can inhibit the activity of infection in E. faecium. This research work will be beneficial for the scientific community and could aid in the design of a new drug against E. faecium infections. (4) Conclusions: It was observed that novel compounds are potential inhibitors with more efficacy and fewer side effects. This research work will help researchers in testing and identification of these chemicals useful against E. faecium.
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spelling pubmed-79098232021-02-27 Identification of Lead Compounds against Scm (fms10) in Enterococcus faecium Using Computer Aided Drug Designing Rasheed, Muhammad Asif Iqbal, Muhammad Nasir Saddick, Salina Ali, Iqra Khan, Falak Sher Kanwal, Sumaira Ahmed, Dawood Ibrahim, Muhammad Afzal, Umara Awais, Muhammad Life (Basel) Article (1) Background: Enterococcus faecium DO is an environmental microbe, which is a mesophilic, facultative, Gram-positive, and multiple habitat microorganism. Enterococcus faecium DO is responsible for many diseases in human. The fight against infectious diseases is confronted by the development of multiple drug resistance in E. faecium. The focus of this research work is to identify a novel compound against this pathogen by using bioinformatics tools and technology. (2) Methods: We screened the proteome (accession No. PRJNA55353) information from the genome database of the National Centre for Biotechnology Information (NCBI) and suggested a potential drug target. I-TASSER was used to predict the three-dimensional structure of the protein, and the structure was optimized and minimized by different tools. PubChem and ChEBI were used to retrieve the inhibitors. Pharmacophore modeling and virtual screening were performed to identify novel compounds. Binding interactions of compounds with target protein were checked using LigPlot. pkCSM, SwissADME, and ProTox-II were used for adsorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. (3) Results: Novel selected compounds have improved absorption and have better ADMET properties. Based on our results, the chemically identified inhibitor ZINC48942 targeted the receptor that can inhibit the activity of infection in E. faecium. This research work will be beneficial for the scientific community and could aid in the design of a new drug against E. faecium infections. (4) Conclusions: It was observed that novel compounds are potential inhibitors with more efficacy and fewer side effects. This research work will help researchers in testing and identification of these chemicals useful against E. faecium. MDPI 2021-01-21 /pmc/articles/PMC7909823/ /pubmed/33494233 http://dx.doi.org/10.3390/life11020077 Text en © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Rasheed, Muhammad Asif
Iqbal, Muhammad Nasir
Saddick, Salina
Ali, Iqra
Khan, Falak Sher
Kanwal, Sumaira
Ahmed, Dawood
Ibrahim, Muhammad
Afzal, Umara
Awais, Muhammad
Identification of Lead Compounds against Scm (fms10) in Enterococcus faecium Using Computer Aided Drug Designing
title Identification of Lead Compounds against Scm (fms10) in Enterococcus faecium Using Computer Aided Drug Designing
title_full Identification of Lead Compounds against Scm (fms10) in Enterococcus faecium Using Computer Aided Drug Designing
title_fullStr Identification of Lead Compounds against Scm (fms10) in Enterococcus faecium Using Computer Aided Drug Designing
title_full_unstemmed Identification of Lead Compounds against Scm (fms10) in Enterococcus faecium Using Computer Aided Drug Designing
title_short Identification of Lead Compounds against Scm (fms10) in Enterococcus faecium Using Computer Aided Drug Designing
title_sort identification of lead compounds against scm (fms10) in enterococcus faecium using computer aided drug designing
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7909823/
https://www.ncbi.nlm.nih.gov/pubmed/33494233
http://dx.doi.org/10.3390/life11020077
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