An In Silico Docking Study of Guava (Psidium guajava L.) Phytochemicals with Angiogenesis and Antimicrobial Targets in Diabetic Wound Healing
Anikka Hope M. Samonte¹*, Alexa Georgette C. Lim¹, Ping Chung Leung², Erick Venn R. Rollon¹
Abstract
This study explores the potential of Guava (Psidium guajava L.) phytochemicals in promoting diabetic wound healing through in silico screening of their angiogenic and antimicrobial activities. The research focuses on identifying bioactive compounds capable of interacting with key protein targets that are involved in wound repair and infection control. Phytochemicals retrieved from guava were evaluated for their pharmacokinetic and toxicity properties using the software SwissADME and ProTox-II, where compounds meeting Lipinski’s Rule of Five and showing favorable dermal permeability (logKp > -8.0) were selected for docking. Molecular Docking simulations were performed via PyRx to assess binding affinities between guava compounds and selected target proteins, followed by RMSD validation to confirm docking accuracy. Post-docking analysis using PyMOL revealed key interactions including hydrogen bonds and hydrophobic contacts with crucial amino acid residues, highlighting stable compound-target binding. Overall, results suggest that guava-derived phytochemicals possess promising dual-action properties, providing a natural, cost-effective candidate for future diabetic wound healing properties.
Keywords:
Guava (Psidium guajava L.), molecular docking, angiogenesis, antimicrobial activity, diabetic wound healing, PyRx.
