Potential novel drug treatment for cellular senescence-related diseases through in-silico analysis of drug ligand repurposing on critical target protein PDK-1
Micah Chengyu Epstein
American School in Japan, Chofu, Japan
Publication date: May 19, 2025
American School in Japan, Chofu, Japan
Publication date: May 19, 2025
DOI: http://doi.org/10.34614/JIYRC2025I01
ABSTRACT
Cellular senescence is a key molecular process contributing to aging and to increased susceptibility to various age-related diseases. This study investigates various proteins known to be involved with cellular senescence, to elucidate possible ligand repositioning from the database Chembl to test their potentiality to act as a novel form of treatment. PDK1 was the first target evaluated. A list of potential candidate drug ligands selected from Chembl, were filtered and run through a Molecular Docking Google Colab book to test their interactions with PDK1. The docking results showed that 8 ligands (Elacridar, Luxemptinib, Mocetinostat, Linperlisib, Zeteletinib, CEP-37440, TAK-243, Ataramparib) emerged as the ligand with the highest binding affinity (of -11.19) along with adequate RMSD values. This research provides insight in elacridar as a promising potential repurposed drug for the treatment of cellular senescence-related diseases.
Cellular senescence is a key molecular process contributing to aging and to increased susceptibility to various age-related diseases. This study investigates various proteins known to be involved with cellular senescence, to elucidate possible ligand repositioning from the database Chembl to test their potentiality to act as a novel form of treatment. PDK1 was the first target evaluated. A list of potential candidate drug ligands selected from Chembl, were filtered and run through a Molecular Docking Google Colab book to test their interactions with PDK1. The docking results showed that 8 ligands (Elacridar, Luxemptinib, Mocetinostat, Linperlisib, Zeteletinib, CEP-37440, TAK-243, Ataramparib) emerged as the ligand with the highest binding affinity (of -11.19) along with adequate RMSD values. This research provides insight in elacridar as a promising potential repurposed drug for the treatment of cellular senescence-related diseases.
