Computational Analysis of the Radical Scavenging Activity of Polyketide Present in Talaromyces Funiculosus

Polyketides such as Talafun (TF) and N-(4-hydroxy-2-methoxyphenyl) acetamide (AM), derived from Talaromyces funiculosus, are promising bioactive molecules exhibiting antioxidant, antimicrobial, anti-inflammatory, and anticancer activities. In response to the increasing prevalence of oxidative stress-related disorders, this study investigates the antioxidant potential of these compounds using Density Functional Theory (DFT), molecular docking, and ADMET profiling. Radical scavenging mechanisms were explored in both gas and aqueous phases, focusing on Hydrogen Atom Transfer (HAT), Single Electron Transfer-Proton Transfer (SET-PT), and Sequential Proton Loss Electron Transfer (SPLET). The results suggest that AM exhibits higher radical scavenging activity through the HAT mechanism, whereas TF demonstrated superior xanthine oxidase (XO) inhibition. Both ligands showed favorable pharmacokinetic properties, indicating therapeutic potential. This work provides molecular-level insights into their reactivity, stability, and applicability as antioxidant agents.