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Title |
Molecular docking analysis of
Clostridium perfringens beta toxin model with potential
inhibitors from the ZINC database
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Authors |
Amit Kumar Solanki, Abhishek Acharya,
Himani Kaushik, Bharti Bhatia & Lalit C. Garg* |
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Affiliation |
Gene Regulation Laboratory, National
Institute of Immunology, Aruna Asaf Ali Marg, New Delhi – 110067,
India; |
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Email |
Dr. Lalit C. Garg - Tel.: +91 11
26703652; Fax: +91 11 26742125. E-mail: lalit@nii.ac.in;
Corresponding author: |
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Article Type |
Research Article
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Date |
Received May 18, 2021; Revised May 21,
2021; Accepted June 3, 2021, Published June 30, 2021
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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. |
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Keywords |
Clostridium perfringens, beta-toxin,
molecular docking, necrotic enteritis, virtual screening, ZINC
database. |
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Citation |
Solanki et al. Bioinformation 17(6):
628-636 (2021) |
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Edited by |
P Kangueane
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ISSN
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0973-2063
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Publisher |
Biomedical Informatics
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License |
This is an Open Access article which permits unrestricted use,
distribution, and reproduction in any medium, provided the original
work is properly credited. This is distributed under the terms of
the
Creative Commons Attribution License.
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