Senna obtusifolia is a medicinal plant traditionally used to treat diseases in Africa. This study was undertaken to investigate the potential of the phytochemicals in S. obtusifolia as drug candidate for treatment of aflatoxin synthesis. 20 compounds through a GC-MS analysis and their 2D structures were extracted from Pubchem server. The 3D structure of polyketide synthase A, a poisonous and carcinogenic chemical substance, produced by Aspergillus flavus and Aspergillus parasiticus, which is the target protein was obtained from RCSB PDB server, and were utilized for analysis of molecular binding affinity of the drug-like compounds. Bioavailability radar was used for a rapid assessment of drug-likeness in which physicochemical properties such as: lipophilicity, size, polarity, solubility, flexibility and saturation were taken into consideration. The result showed inhibition of the target protein polyketide synthase A. The molecular interactions and in silico pharmacokinetics profiling of the best binding five compounds from the molecular docking process were assessed. The docking results showed that cis-oleic acid, methyllinolelaidate, stearic acid, methyl-11-octadecenoate, and methyl-n-octadecanoate, showed superior inhibitory potential through their respective docking scores: -9.214, -9.213, -8.688, -8.343 and -8.303 kcal/mol, in addition to good pharmacokinetics profiles compared to palmitic acid -a natural substrate which has a docking score of -8.097. In bioavailability radar, physicochemical range on each axis was depicted as a pink area in which the radar plot of the molecule has to fall entirely to be considered drug-like. This study showed that S. obtusifolia can serve as phytotherapy in treatment of health problems caused by aflatoxin.