Exploring the efficacy of E 9447 Anti-cancer Agent binding to PARP1: a molecular dynamics simulation approach

Poly polymerase 1, a protein of the PARP family, is involved in the cellular processes of DNA damage repair and apoptosis. Disabilities within the work of this protein can lead to distinctive illnesses, including cancer. E9447 is a novel PARP inhibitor with great potential as a cancer therapeutic. The point of this study is to investigate the interaction between E 9447 and the PARP 1 protein. In this study, a model of PARP1 protein was created with Modeller 7116 software. First, we chose a model of PARP 1 with a high degree of similarity to the Protein Data Bank, and introduction of this model into the simulation stage was based on energy. Simulation of its molecular dynamics was performed via GROMACS, after which its connection areas with E 9447 were ascertained by AutoDock 414 software. The stability of the root mean square deviation diagram and energy indicated that the three-dimensional structural model was stable and closely approximated natural PARP 1. Docking studies also showed that this protein has an attachment site

Exploring the efficacy of E 9447 Anti-cancer Agent binding to PARP1: a molecular dynamics simulation approach Keywords:

PARP1 , E9447 , molecular dynamics simulation , cancer therapeutic , DNA damage repair , apoptosis