Investigating small molecule compounds targeting psoriasis based on cMAP database and molecular dynamics simulation.

ABSTRACT:

Objective

Psoriasis (PSO) is a chronic inflammatory skin disease that severely affects the physical and mental health of patients. Drug resistance has been developed upon current drug treatments, and there is no specific therapy. The aim of this study was to screen promising novel drug candidates for PSO using molecular dynamics (MD) simulations.

Methods

The data of PSO were downloaded from gene expression omnibus (GEO) database and subjected to variance analysis. Target proteins and small molecule compounds targeting PSO were predicted in the connective map (cMAP) database. Molecular docking, MD simulation, and trajectory analysis were conducted to predict the binding of target proteins to compounds.

Results

1999 differentially expressed genes in PSO were obtained by

SUBMITTER: Zhou F 

PROVIDER: S-EPMC10234157 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature