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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-11-01
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| Series: | Chemistry Proceedings |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-4583/12/1/87 |
| Summary: | 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. |
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| ISSN: | 2673-4583 |