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Molecular docking analysis of Clostridium perfringens beta toxin model with potential inhibitors from the ZINC
Amit Kumar Solanki1, Abhishek Acharya1, Himani Kaushik1
1Gene Regulation Laboratory, National Institute of Immunology, Aruna Asaf Ali Marg, New Delhi - 110067, India.
Abstract:
Beta toxin from Clostridium perfringens after being secreted in gut is capable of causing necrotic enteritis in humans and several other animal species and does not respond to routinely used antibiotics. Therefore, there is a need to design an effective inhibitor for the Clostridium perfringens beta toxin (CPB) using cutting edge drug discovery technologies. Hence, potential CPB inhibitors were identified using computer aided screening of compounds from the ZINC database. Further, we document the molecular docking analysis of Clostridium perfringens beta toxin model (that revealed 4 binding pockets, A-D) with the identified potential inhibitors. We show that ZINC291192 [N-[(1-methylindol-3-yl) methyl eneamino]-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8- carboxamide] has optimal binding features with calculated binding energy of -10.38 kcal/mol and inhibition constant of 24.76 nM for further consideration.
Insights
Clostridium perfringens beta toxin causes necrotic enteritis and is antibiotic-resistant. Computer-aided drug discovery identified ZINC291192 as a potent inhibitor, offering a promising therapeutic strategy.
Area of Science:
- Microbiology
- Toxicology
- Drug Discovery
Background:
- Clostridium perfringens beta toxin (CPB) causes necrotic enteritis in humans and animals.
- CPB is not effectively treated by conventional antibiotics, necessitating novel therapeutic approaches.
Purpose of the Study:
- To identify potential inhibitors of Clostridium perfringens beta toxin using computational methods.
- To evaluate the binding efficacy of identified compounds with the CPB model.
Main Methods:
- Computer-aided screening of compounds from the ZINC database.
- Molecular docking analysis of Clostridium perfringens beta toxin model with potential inhibitors.
- Assessment of binding energy and inhibition constant for lead compounds.
Main Results:
- Identified multiple potential CPB inhibitors through virtual screening.
- Molecular docking revealed four distinct binding pockets (A-D) in the CPB model.
- ZINC291192 demonstrated optimal binding features with a binding energy of -10.38 kcal/mol and an inhibition constant of 24.76 nM.
Conclusions:
- ZINC291192 is a promising candidate inhibitor for Clostridium perfringens beta toxin.
- Computational drug discovery effectively identified a potential therapeutic agent against CPB.
- Further investigation of ZINC291192 is warranted for its development as an anti-necrotic enteritis therapeutic.
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