Molecular Docking and In Silico Pharmacokinetic Profiling of Cordia subcordata Phytochemicals as Potential MAPK۱۳ Inhibitors for the Treatment of Diabetic Neuropathy

The objective of this research was to conduct a comprehensive computational investigation of potential Mitogen-Activated Protein Kinase ۱۳ (MAPK۱۳) inhibitors derived from Cordia subcordata for the treatment of diabetic neuropathy. In silico approaches, including ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) screening, molecular docking, and physicochemical property evaluation, were employed to identify and assess possible therapeutic candidates. Molecular docking studies focused on the MAPK۱۳ enzyme (PDB ID: ۵EKN). Several compounds from C. subcordata demonstrated promising pharmacological potential. Among them, Procyanidin exhibited the highest docking score of -۹.۸ kcal/mol, surpassing the native ligand (-۹.۵ kcal/mol). It formed strong hydrogen bonds and hydrophobic contacts with key residues in the binding site. Rutin also showed significant promise, with favorable binding interactions and a docking score of -۹.۱ kcal/mol. Other compounds, including Curcumin, Quercetin ۳-malonylglucoside, and ۵-O-caffeoylshikimic acid, displayed good binding affinities and interaction patterns. Their physicochemical and ADMET profiles indicated favorable solubility, lipophilicity, and drug-likeness, supporting their potential as therapeutic candidates. This study provides a strong foundation for future investigations of C. subcordata phytochemicals, particularly Procyanidin and Rutin, in in vitro and in vivo studies to validate their efficacy against diabetic neuropathy.

کلیدواژه ها:

Cordia subcordata ، ADMET ، Diabetic Neuropathy ، computational analysis ، MAPK۱۳. Phytochemicals ، Drug discovery