Chemoinformatic study on phytochemicals from Melissa officinalis for ligand based drug design inhibition of aflatoxins synthesis

Abstract

This study involved extracting 2D structures of fifty-one (51) GC-MS chromatogram-generated compounds from PubChem a free depository database for generating a library of compounds and obtaining the 3D structure of polyketide synthase A, an enzyme recognized for the biosynthesis of aflatoxin in Aspergillus species, from the protein data bank. In silico (molecular docking was performed to assess the interactions of the phytochemicals in the sample and were screened for their inhibitory potential, having higher binding energy, and favorable pharmacokinetics profiles. The docking analysis outcome indicates that nine (9) compounds exhibited binding energies ranging from −11.314 to −8.365 kcal/mol which is higher than the control (PLM) with a binding energy of −8.131 kcal/mol. It is observed that many of the compounds interacted with the target using hydrophobic interaction and only a few added hydrogen bonds and salt bridges. This research has shown a potential of the aerial part of Melissa officinalis vegetable for drug development to inhibit the synthesis of aflatoxins from Aspergillus flavus. The study has showcased good scientific information for the development of natural products for the prevention and treatment of aflatoxin contamination in agricultural products.