Inhibition analysis of aflatoxin by in silico targeting the thioesterase domain of polyketide synthase enzyme in Aspergillus ssp

Abstract

The spread of fungal growth causes enormous economic, agricultural, and health problems for humans, such as Aspergillus sp., which produce aflatoxins. Thus, the inhibition of aflatoxin production became a precious target. In this research, the thioesterase (TE) domain from Polyketide synthase enzyme was selected to employ the in silico docking, using AutoDock Vina, against 623 natural compounds from the South African natural compound database (SANCDB), to identify potential inhibitors that can selectively inhibit thioesterase domain. The top ten inhibitors components were pinocembrin, typhaphthalide, p-coumaroylputrescine, dilemmaone A, 9-angelylplatynecine, 2,4,6-octatrienal, 4,8-dichloro-3,7-dimethyl-, (2e,4z,6e)-, lilacinobiose, 1,3,7-octatriene, 5,6-dichloro-2-(dichloromethyl)-6-methyl-, [r*,s*-(e)]-(-)- (9ci), lilacinobiose, 1,3,7-octatriene, 5,6-dichloro-2-(dichloromethyl)-6-methyl-, [r*,s*-(e)]-(-)- (9ci), 1,3,7-octatriene, 1,5,6-trichloro-2-(dichloromethyl)-6-methyl-, [r*,s*-(z,e)] and 9-angelylhastanecine and that depending on the lowest binding energy, the best chemical interactions and the best drug-likeness. The results of those components gave successful inhibition with the thioesterase domain. So, they can be used for inhibition and controlling aflatoxin contamination of agriculture crop yields, specially, pinocembrin which gave promising results.

Communicated by Ramaswamy H. Sarma

Keywords:

• Human challenges
• aflatoxin
• bioinformatics tools
• thioesterase domain
• in silico docking

Acknowledgements

We thank Agriculture Genetic Engineering Research Institute (AGERI), Zagazig University, and Misr University for Science and Technology (MUST) for supporting this research in Egypt. Mai M. Labib offers sincere thanks and appreciation for M. K. Amin, A. M. Alzohairy, M. M. A. Elashtokhy, and S. E. Hassanein for their supervision of this work. Also, we would like to express our special thanks to the reviewers for helping us publish the manuscript and give us the golden opportunity to do this extraordinary investigation on the topic.

Authors’ contribution

The authors contributed to the work done in the manuscript as follows: M.M.L. conceived of the presented ideas, M.M.L., S.E.H., and O.S. developed the theory and performed the computations and conducted the experiments, presented the data in tables and graphs. M.K.A., A.M.A., S.E.H., and M.M.A.E. verified the analytical methods, revised the experimental design, and supervised the findings of this work. M.M.L. prepared the preliminary version of the manuscript made and the manuscript revision.

Disclosure statement

No potential conflict of interest was reported by the authors.

Data availability statement

All relevant data are within the manuscript.