Background: Aflatoxin B1 (AFB1) is the most potent mycotoxin of A. parasiticus and is
considered as a group I carcinogen for humans. AFB1 causes detrimental health effects on human and
domestic animal. AFB1 is basically blamed for their acute toxicity that responsible for severe hepatic
cancer and other metabolic disturbances. Polyketide synthase (PKS) enzyme lays the foundation of
the biosynthesis of the carcinogenic secondary metabolite aflatoxin B1 in Aspergillus parasiticus. The
PKS contains a product template (PT) domain that controls the specific aldol cyclization and
aromatization of the polyketide precursor which further leads to aflatoxin B1 biosynthesis.
Methodology: In his investigation we docked the different types of ligands that are interact with PT
domain of PKS that restrict the aflatoxin biosynthesis.
Result: The computational molecular level interaction has discovered that there is presence of
inhibition of different compounds such as amentoflavone, 6,6-bigenkwanin, 5,7-dihydroxychromone,
ferulic acid, gallic acid and vanillic acid, into the active site of the protein which competitively bind
to its substrate binding residues. Successful inhibition would lead to the formulations that can be used
to control aflatoxin contamination of agriculture crop yields and poisoning.