Identification of Lead Compounds against Scm (fms10) in <i>Enterococcus faecium</i> Using Computer Aided Drug Designing
(1) Background: <i>Enterococcus faecium</i> DO is an environmental microbe, which is a mesophilic, facultative, Gram-positive, and multiple habitat microorganism. <i>Enterococcus faecium</i> DO is responsible for many diseases in human. The fight against infectious diseases i...
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-01-01
|
| Series: | Life |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2075-1729/11/2/77 |
| _version_ | 1827599101111304192 |
|---|---|
| author | Muhammad Asif Rasheed Muhammad Nasir Iqbal Salina Saddick Iqra Ali Falak Sher Khan Sumaira Kanwal Dawood Ahmed Muhammad Ibrahim Umara Afzal Muhammad Awais |
| author_facet | Muhammad Asif Rasheed Muhammad Nasir Iqbal Salina Saddick Iqra Ali Falak Sher Khan Sumaira Kanwal Dawood Ahmed Muhammad Ibrahim Umara Afzal Muhammad Awais |
| author_sort | Muhammad Asif Rasheed |
| collection | DOAJ |
| description | (1) Background: <i>Enterococcus faecium</i> DO is an environmental microbe, which is a mesophilic, facultative, Gram-positive, and multiple habitat microorganism. <i>Enterococcus faecium</i> DO is responsible for many diseases in human. The fight against infectious diseases is confronted by the development of multiple drug resistance in <i>E. faecium</i>. 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 <i>E. faecium</i>. This research work will be beneficial for the scientific community and could aid in the design of a new drug against <i>E. faecium</i> 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 <i>E. faecium.</i> |
| first_indexed | 2024-03-09T04:06:39Z |
| format | Article |
| id | doaj.art-7d6a71fa51f24721a7bb829f9379756f |
| institution | Directory Open Access Journal |
| issn | 2075-1729 |
| language | English |
| last_indexed | 2024-03-09T04:06:39Z |
| publishDate | 2021-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Life |
| spelling | doaj.art-7d6a71fa51f24721a7bb829f9379756f2023-12-03T14:04:59ZengMDPI AGLife2075-17292021-01-011127710.3390/life11020077Identification of Lead Compounds against Scm (fms10) in <i>Enterococcus faecium</i> Using Computer Aided Drug DesigningMuhammad Asif Rasheed0Muhammad Nasir Iqbal1Salina Saddick2Iqra Ali3Falak Sher Khan4Sumaira Kanwal5Dawood Ahmed6Muhammad Ibrahim7Umara Afzal8Muhammad Awais9Department of Biosciences, Sahiwal Campus, COMSATS University Islamabad, Sahiwal 57000, PakistanDepartment of Biosciences, Sahiwal Campus, COMSATS University Islamabad, Sahiwal 57000, PakistanDepartment of Biological Sciences, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi ArabiaDepartment of Biosciences, Sahiwal Campus, COMSATS University Islamabad, Sahiwal 57000, PakistanDepartment of Biotechnology, University of Sialkot, Sialkot 51040, PakistanDepartment of Biosciences, Sahiwal Campus, COMSATS University Islamabad, Sahiwal 57000, PakistanDepartment of Medical Lab Technology, University of Haripur, Haripur 22620, PakistanDepartment of Biosciences, Sahiwal Campus, COMSATS University Islamabad, Sahiwal 57000, PakistanDepartment of Chemistry, Rawalpindi Women University, Satellite Town, Rawalpindi 43600, PakistanDepartment of Biosciences, Sahiwal Campus, COMSATS University Islamabad, Sahiwal 57000, Pakistan(1) Background: <i>Enterococcus faecium</i> DO is an environmental microbe, which is a mesophilic, facultative, Gram-positive, and multiple habitat microorganism. <i>Enterococcus faecium</i> DO is responsible for many diseases in human. The fight against infectious diseases is confronted by the development of multiple drug resistance in <i>E. faecium</i>. 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 <i>E. faecium</i>. This research work will be beneficial for the scientific community and could aid in the design of a new drug against <i>E. faecium</i> 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 <i>E. faecium.</i>https://www.mdpi.com/2075-1729/11/2/77<i>Enterococcus faecium</i> DOdrug designingvirtual screeningbioinformatics |
| spellingShingle | Muhammad Asif Rasheed Muhammad Nasir Iqbal Salina Saddick Iqra Ali Falak Sher Khan Sumaira Kanwal Dawood Ahmed Muhammad Ibrahim Umara Afzal Muhammad Awais Identification of Lead Compounds against Scm (fms10) in <i>Enterococcus faecium</i> Using Computer Aided Drug Designing Life <i>Enterococcus faecium</i> DO drug designing virtual screening bioinformatics |
| title | Identification of Lead Compounds against Scm (fms10) in <i>Enterococcus faecium</i> Using Computer Aided Drug Designing |
| title_full | Identification of Lead Compounds against Scm (fms10) in <i>Enterococcus faecium</i> Using Computer Aided Drug Designing |
| title_fullStr | Identification of Lead Compounds against Scm (fms10) in <i>Enterococcus faecium</i> Using Computer Aided Drug Designing |
| title_full_unstemmed | Identification of Lead Compounds against Scm (fms10) in <i>Enterococcus faecium</i> Using Computer Aided Drug Designing |
| title_short | Identification of Lead Compounds against Scm (fms10) in <i>Enterococcus faecium</i> Using Computer Aided Drug Designing |
| title_sort | identification of lead compounds against scm fms10 in i enterococcus faecium i using computer aided drug designing |
| topic | <i>Enterococcus faecium</i> DO drug designing virtual screening bioinformatics |
| url | https://www.mdpi.com/2075-1729/11/2/77 |
| work_keys_str_mv | AT muhammadasifrasheed identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning AT muhammadnasiriqbal identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning AT salinasaddick identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning AT iqraali identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning AT falaksherkhan identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning AT sumairakanwal identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning AT dawoodahmed identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning AT muhammadibrahim identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning AT umaraafzal identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning AT muhammadawais identificationofleadcompoundsagainstscmfms10inienterococcusfaeciumiusingcomputeraideddrugdesigning |