Molecular Docking Analysis of Senna Occidentalis Constituents As Inhibitors Of Aflatoxin Polyketide Synthase A (Pks A)

Jamilu Sani^⁎1,Oluwatosin Kudirat Shittu², Salamatu S Machinga-Mambula³

¹Africa Centre of Excellence for Mycotoxins and Food Safety, Federal University of Technology, Minna Nigeria & Department of Biological Sciences, Federal University Gusau

²Department of Biochemistry, Federal University of Technology Minna, Molecular biology and Bioinformatics Unit, Africa Centre of Excellence for Mycotoxins and Food Safety, Federal University of Technology Minna

³Department of Microbiology, University of Abuja, Abuja Nigeria

Aflatoxins are potent carcinogenic mycotoxins found in various food and feed commodities. Aflatoxin production by Aspergillus species, is of weighty concern to food safety, owing to the severe health risks, lethal food contamination, and huge economic losses, it poses. Polyketide synthase A (PKS A) is an enzyme that plays a pivotal role in the biosynthesis of aflatoxins and represents a promising target for intervention. This study investigates the potential of compounds derived from Senna occidentalis as inhibitors of aflatoxin polyketide synthase A (PKS A) using molecular docking analysis. Through in silico methodologies, molecular docking analysis was carried out to predict the molecular interactions and binding energies of these compounds with PKS A. The crystal structure of PKS A was prepared for docking, and ligands were sourced from Senna occidentalis and prepared using the Schrödinger Suite. Molecular docking analysis revealed promising interactions between Senna occidentalis compounds and PKS A, with top-scoring compounds exhibiting advanced binding affinities than the reference compound, palmitic acid. Remarkably, phthalic acid and cyclobutyl tridecyl ester emerged as the most promising PKS A inhibitors with the lowest binding energy of -11.155 kcal/mol. Butyl linoleate, ethyl linolenate, phytol, linoleic acid, Z-5,17-Octadecadien-1-ol acetate, Diisooctyl phthalate, 1,3-dioxolane, 4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-, trans-, ethyl 9-hexadecenoate and ethyl palmitate showed docking scores ranging from -9.685 kcal/mol to -7.236 kcal/mol. Our findings reveal potential candidates from Senna occidentalis that exhibit strong inhibitory effects against PKS A, providing valuable insights into novel strategies for controlling aflatoxin contamination. However, it is expedient to conduct further validation via experimental studies to confirm the compounds’ efficacy in mitigating aflatoxin contamination, and to facilitate their incorporation into practical strategies for aflatoxin management in agricultural and food industries.