Molecular Docking evaluation of Hultholia mimosoides (Lam.) E. Gagnon & G. P. Lewis phytoconstituents for Anticancer activity
J R Samartha, Sandeep Telkar, G C Sachin, G Megha, Pooja S. Rajaput, R Divakara and *H M Kumaraswamy
Department of Biotechnology, Kuvempu University, Jnanasahyadri, Shankaraghatta - 577451 (India) Corresponding Author: drhmklab@gmail.com
ABSTRACT
This study performed molecular docking and ADMET analysis on ten phytocompounds from Hultholia mimosoides to find potential mutant p53 modulators for Pancreatic Ductal Adenocarcinoma (PDAC). The crystal structure of the TP53-induced glycolysis and apoptosis regulator protein (PDB ID: 3DCY) was used as the target. Limonoate showed the strongest binding affinity to the target protein at -9.5 kcal/ mol. Retronecine and 1-Hydroxytacrine were the most promising ligands, exhibiting high ligand efficiency, zero Lipinski violations, and excellent absorption profiles. The interactions suggest a mechanism for either restoring p53 function or mimicking its activity. The results support the therapeutic potential of these phytochemicals as novel plant-based therapies for pancreatic cancer.