Quantitative Computational Validation of Nanoscale Interactions between Drug Molecules and Diabetic Wound-Related Proteins for Drug Discovery

Ziyang Zhang, Yanxia Qin, Ram Pravin Kumar Muthuramalingam, Yixi Ding, Wei Heng Chng, Jiayi Liu, Jiaying Wu, Chen-Hua Yeow, Min-Yen Kan, Giorgia Pastorin
March 2026
Cite DOI ACS
AI-guided literature mining and nanoscale modeling accelerate diabetic wound drug discovery.

Abstract

This work couples LLM-powered literature mining with molecular docking, molecular dynamics, and quantum chemistry simulations to identify drug-protein interactions relevant to diabetic wound healing. Folic acid emerged as a top candidate and was validated in vitro.

Type
Journal article
Publication
ACS Nano Medicine
Yanxia Qin
Postdoctoral Alumnus (‘22-‘24). Scientific Document Processing Topics.

WING alumni; former postdoc

Yixi Ding
RA Alumnus (Jan ‘22 - Mar ‘25) Scientific Document Processing Topics.

Research Assistant

Jiaying Wu
Jiaying Wu
Research Fellow (Jul ‘24)

Postdoctoral Research Fellow at WING & NUS CTIC

Min-Yen Kan
Min-Yen Kan
Associate Professor

WING lead; interests include Digital Libraries, Information Retrieval and Natural Language Processing.