Integrating machine learning driven virtual screening and molecular dynamics simulations to identify potential inhibitors targeting PARP1 against prostate cancer

Abstract excerpt

Prostate cancer (PC) is one of the most common types of malignancies in men, with a noteworthy increase in newly diagnosed cases in recent years. PARP1 is a ubiquitous nuclear enzyme involved in DNA repair, nuclear transport, ribosome synthesis, and epigenetic bookmarking. In this study, a library of 9000 phytochemicals was screened, with a focus on those with high drug efficacy and potential PARP1 inhibition....

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