High-Throughput Virtual Screening of Compounds with Electrophilic Fragments for New Potential Covalent Inhibitors of Bacterial Proteins
The search for new antibacterial drugs has continued to be an urgent matter. One of the approaches is the development of covalent inhibitors using biochemoinformatics at the initial stages. In this work, structures of a few plant-derived substances with electrophilic unsaturated carbonyl and structu...
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| Format: | Article |
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MDPI AG
2022-11-01
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| Series: | Chemistry Proceedings |
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| Online Access: | https://www.mdpi.com/2673-4583/12/1/87 |
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| author | Polina Yakovets Viktoryia Staravoitava Yaroslav Faletrov Vladimir Shkumatov |
| author_facet | Polina Yakovets Viktoryia Staravoitava Yaroslav Faletrov Vladimir Shkumatov |
| author_sort | Polina Yakovets |
| collection | DOAJ |
| description | The search for new antibacterial drugs has continued to be an urgent matter. One of the approaches is the development of covalent inhibitors using biochemoinformatics at the initial stages. In this work, structures of a few plant-derived substances with electrophilic unsaturated carbonyl and structures of small synthetic compounds suitable for fragment-based drug discovery (FBDD) with -CH<sub>2</sub>-Br group were selected as ligands for sets of structures of bacterial proteins. The theoretical assessment was carried out using the Autodock Vina program for calculation and FYTdock for the organization of the process and the analysis of results. Natural Ixerine D as well as synthetic 4-(4-(2-bromoethyl)piperazin-1-yl)-7-nitrobenzofurazan demonstrated the most promising results as potential Cys-targeted inhibitors. |
| first_indexed | 2024-03-11T02:38:09Z |
| format | Article |
| id | doaj.art-aa145ffed8254b1ab59a9f236ff201e4 |
| institution | Directory Open Access Journal |
| issn | 2673-4583 |
| language | English |
| last_indexed | 2024-03-11T02:38:09Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry Proceedings |
| spelling | doaj.art-aa145ffed8254b1ab59a9f236ff201e42023-11-18T09:48:49ZengMDPI AGChemistry Proceedings2673-45832022-11-011218710.3390/ecsoc-26-13574High-Throughput Virtual Screening of Compounds with Electrophilic Fragments for New Potential Covalent Inhibitors of Bacterial ProteinsPolina Yakovets0Viktoryia Staravoitava1Yaroslav Faletrov2Vladimir Shkumatov3Department of Chemistry, Belarusian State University, 14 Leningradskaya St., 220006 Minsk, BelarusResearch Institute for Physical Chemical Problems of the Belarusian State University, Minsk, Belarus 14 Leningradskaya St., 220030 Minsk, BelarusDepartment of Chemistry, Belarusian State University, 14 Leningradskaya St., 220006 Minsk, BelarusDepartment of Chemistry, Belarusian State University, 14 Leningradskaya St., 220006 Minsk, BelarusThe search for new antibacterial drugs has continued to be an urgent matter. One of the approaches is the development of covalent inhibitors using biochemoinformatics at the initial stages. In this work, structures of a few plant-derived substances with electrophilic unsaturated carbonyl and structures of small synthetic compounds suitable for fragment-based drug discovery (FBDD) with -CH<sub>2</sub>-Br group were selected as ligands for sets of structures of bacterial proteins. The theoretical assessment was carried out using the Autodock Vina program for calculation and FYTdock for the organization of the process and the analysis of results. Natural Ixerine D as well as synthetic 4-(4-(2-bromoethyl)piperazin-1-yl)-7-nitrobenzofurazan demonstrated the most promising results as potential Cys-targeted inhibitors.https://www.mdpi.com/2673-4583/12/1/87dockingantibacterial drugscovalent inhibitorsbacterial proteinsfragment-based drug discovery |
| spellingShingle | Polina Yakovets Viktoryia Staravoitava Yaroslav Faletrov Vladimir Shkumatov High-Throughput Virtual Screening of Compounds with Electrophilic Fragments for New Potential Covalent Inhibitors of Bacterial Proteins Chemistry Proceedings docking antibacterial drugs covalent inhibitors bacterial proteins fragment-based drug discovery |
| title | High-Throughput Virtual Screening of Compounds with Electrophilic Fragments for New Potential Covalent Inhibitors of Bacterial Proteins |
| title_full | High-Throughput Virtual Screening of Compounds with Electrophilic Fragments for New Potential Covalent Inhibitors of Bacterial Proteins |
| title_fullStr | High-Throughput Virtual Screening of Compounds with Electrophilic Fragments for New Potential Covalent Inhibitors of Bacterial Proteins |
| title_full_unstemmed | High-Throughput Virtual Screening of Compounds with Electrophilic Fragments for New Potential Covalent Inhibitors of Bacterial Proteins |
| title_short | High-Throughput Virtual Screening of Compounds with Electrophilic Fragments for New Potential Covalent Inhibitors of Bacterial Proteins |
| title_sort | high throughput virtual screening of compounds with electrophilic fragments for new potential covalent inhibitors of bacterial proteins |
| topic | docking antibacterial drugs covalent inhibitors bacterial proteins fragment-based drug discovery |
| url | https://www.mdpi.com/2673-4583/12/1/87 |
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