Decoding iNOS Inhibition: A Computational Voyage of Tavaborole Toward Restoring Endothelial Homeostasis in Venous Leg Ulcers.

ABSTRACT: Background: Due to chronic venous insufficiency, venous leg ulcers (VLUs) develop as chronic wounds characterized by impaired healing, persistent inflammation, and endothelial dysfunction. Nitrosative stress, mitochondrial damage, and tissue apoptosis caused by excess nitric oxide (NO) produced by iNOS in macrophages and fibroblasts are contributing factors in the chronic wound environment; therefore, pharmacological modulation of iNOS presents an attractive mechanistic target in chronic wound pathophysiology. Methods: Herein, we present the use of a structure-based computational strategy to assess the inhibition of tavaborole, a boron-based antifungal agent, against iNOS using human iNOS crystal structure (PDB ID: iNOS) by molecular docking using AutoDock 4.2, 500 ns simulat

SUBMITTER: Velayutham NK 

PROVIDER: S-EPMC12845252 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature