Target-specific therapeutic assessment of repurposed drug candidates for oral lichen planus: a network pharmacology-molecular dynamics simulation guided investigation.

ABSTRACT:

Background

Oral lichen planus (OLP) is a chronic mucocutaneous autoimmune skin disease without a proper pathophysiology and approved therapy. As a result, several repurposed drugs have been used in clinical practice, and it remains unclear which one holds greater potential.

Aim

The present study employs a network pharmacology to explore the disease biology and further investigate the target-specific binding efficacy of repurposed drugs.

Materials and methods

Twenty-eight repurposed drug's (D1-D28) efficacies against twelve targets were investigated using PyRx 0.8-AutoDock 4.2 software. Further, drug stability and reactivity were studied using molecular dynamics (MD) simulation at 200 ns, Gibbs free energy, frontier molecular orbital theory, and structural activity rel

SUBMITTER: Sahoo A 

PROVIDER: S-EPMC12717163 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature