Exploring the efficacy of E ۹۴۴۷ Anti-cancer Agent binding to PARP۱: a molecular dynamics simulation approach

Poly polymerase ۱, 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. E۹۴۴۷ is a novel PARP inhibitor with great potential as a cancer therapeutic. The point of this study is to investigate the interaction between E ۹۴۴۷ and the PARP ۱ protein. In this study, a model of PARP۱ protein was created with Modeller ۷۱۱۶ software. First, we chose a model of PARP ۱ 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 ۹۴۴۷ were ascertained by AutoDock ۴۱۴ 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 ۱. Docking studies also showed that this protein has an attachment site

کلیدواژه ها:

PARP۱ ، E۹۴۴۷ ، molecular dynamics simulation ، cancer therapeutic ، DNA damage repair ، apoptosis