Molecular docking analysis of Clostridium perfringens beta toxin model with potential inhibitors from the ZINC database

Amit Kumar Solanki; Abhishek Acharya; Himani Kaushik; Bharti Bhatia; Lalit C Garg

doi:10.6026/97320630017628

Molecular docking analysis of Clostridium perfringens beta toxin model with potential inhibitors from the ZINC database

Bioinformation. 2021 Jun 30;17(6):628-636. doi: 10.6026/97320630017628. eCollection 2021.

Authors

Amit Kumar Solanki¹, Abhishek Acharya¹, Himani Kaushik¹, Bharti Bhatia¹, Lalit C Garg¹

Affiliation

¹ Gene 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.

Keywords: Clostridium perfringens; ZINC database; beta-toxin; molecular docking; necrotic enteritis; virtual screening.