Structural and Functional Annotation of Hypothetical Protein of Clostridium botulinum—Potential Drug Target
DOI:
https://doi.org/10.48047/HM.11.1.2025.35-49Keywords:
Clostridium botulinum, Tetratricopeptide repeat protein, PathogensAbstract
Clostridium botulinum is a gram positive and obligate anaerobic bacterium have ability to produce a protein containing neurotoxicity and food poisoning characteristics. C. botulinum release a neurotoxin, which is a poison that attack the nervous system. It also causing food poisoning when food containing toxins are ingested. Using in-silico approach hypothetical protein KON12272.1 of Clostridium Botulinum is characterized. Using different servers and tools, protein physiochemical properties, disulfide bond, subcellular localization and, molecular interaction of protein-ligand complex were predicted. This protein homology was predicted and characterized to be more matching with tetratricopeptide repeated proteins and also show some matching with putative PEP- CTERM system TRP-repeat lipoprotein and also have virulence and pathogenic functions. Sub- cellular localization had confirmed that such virulent protein is lies in extracellular of the cell. Due to its pathogenic and disease causing factor, protein 3D structure got from I-TASSER, was docking against 6 ligands which acquired from PubChem, and ChEMBL. These ligands could be good candidates in future to fight against the food poisoning if the resistance to available drug had observed. Protein is virulent and so it was confirmed by docking which showed excellent molecular interaction with the protein. The best docking score were predicted against 4-Dechloro-4-(4- chlorophenyl) Loperamide was -9.7 KJ/Mol score. Results after molecular docking and ADMET showed the best drugs i.e. 4-Dechloro-4-(4-chlorophenyl) Loperamide, Cipro (Ciprofloxacin), 2,6-dimethyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl) thiomorpholi. In future, these findings will be used to design in-vitro research methodology. The drugs candidate can be used to fight against the food poisoning.
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Copyright (c) 2025 Hafiza Nida Shehzadi, Neelum Shehzadi, Mareena Kanwal, Maryam Bukhari , Tehreem Shabbir, Zaib Un Nisa, Saba Abbas (Author)
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