Exploring the efficacy of E7449 Anti-cancer Agent binding to PARP1: a molecular dynamics simulation approach
DOI:
https://doi.org/10.5281/zenodo.17067334Keywords:
Molecular dynamics simulation, PARP1, E7449, DNA repairAbstract
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. E7449 is a novel PARP inhibitor with great potential as a cancer therapeutic. The point of this study is to investigate the interaction between E7449 and the PARP1 protein. In this study, a model of PARP1 protein was created with Modeller 9.16 software. First, we chose a model of PARP1 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 E7449 were ascertained by AutoDock 4.2 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 PARP1. Docking studies also showed that this protein has an attachment site for E7449. Given the biological importance of PARP1, the findings of this study suggest that its simulation in an in silico environment could be used to design inhibitory ligands for eventual therapeutic purposes.
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