Computational Screening of HPLC-Identified Phytochemicals from Corn Silk (Stigma Maydis) as Protein Tyrosine phosphatase 1B (PTP1B) Inhibitors for the Management of Type 2 Diabetes

Abstract

Protein tyrosine phosphatase 1B (PTP1B) has emerged as a promising therapeutic target for the treatment of the escalating global burden of disease, diabetes, due to its critical role in insulin signaling regulation. Natural products, like those derived from a traditional plant like Corn silk, offer a valuable source of innovative antidiabetic compounds, but their bioactive constituents and molecular mechanisms remain poorly understood. This study aimed at identifying the standard constituents of Corn silk using a High-performance liquid chromatography (HPLC) approach and investigates the binding energy of potential ligands against protein tyrosine phosphatase 1B (PTP1B) target protein using a computational approach in analogy to the standard drug of diabetes. Based on molecular docking, induced-fit docking, calculation of free binding energy, and ADMET screening. 15 compounds were identified, with which most of the ligands displayed significant inhibitory activity with docking scores, ranging from -4.037 to -8.497 kcal/mol when compared with the control drug, metformin, and glyburide, with -4.624 and -0.976 kcal/mol respectively. The five top-scoring compounds showed good hydrophobic communications and hydrogen bonding associations to hinder PTP1B. The ADMET profiles of most of the compounds fell within desirable ranges, and subsequent MM-GBSA post-docking analysis validated the binding stability of selected compounds to the PTP1B protein structure. This study showed that compounds from Corn silk like Maysin, Orientin, Quercetin, Caffeic acid, and Ferulic acid are worth further investigation as promising PTP1B inhibitors as an antidiabetic agent.