In-silico drug repositioning studies of Candida albicans Nitrogen permease reactivator 1 (Npr1) kinase.

ABSTRACT: Npr1 is an essential protein in C. albicans, maintains ion homeostasis and nutrient transportation at cell membrane, and regulates the activity of ammonium transporter protein Mep2. Npr1 is one of the nine NPR/HAL family kinases classified under "Other groups" in C. albicans. In this study, we had performed protein homology modeling; structure based virtual screening of drugs, docking study and MD simulation. We employed drug repurposing pipeline from which 15 compounds were short listed. Among the compounds, Indacaterol was selected on the basis of high safety profile, binding affinity score value of - 9.3 kcal/mol, as well as its DFG-motif interaction. The best docked pose of the complex was utilized for MD simulation studies. The RMSD values from initial structure and protein-ligand com

SUBMITTER: Das S 

PROVIDER: S-EPMC12222492 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature