PJB-2026-103
Screening and In silico Analysis of Bioactive Compounds for the Elucidation of Metabolic Interactions with the Prostate Cancer-Associated BRCA Proteins
zeeshan abbas
Abstract
Prostate cancer is a common cancer among men worldwide and it has been found to contribute to a highest portion of morbidity and mortality associated with cancer. Although the management with surgery, radiation therapy, and androgen deprivation therapy led to improved patient outcomes, these treatments are frequently associated with adverse side effects. In this study, we have utilized modern and powerful computational approaches such as molecular docking, virtual screening and molecular dynamics simulation to study the interaction of the key bioactive molecules with BRCA1 proteins. Those proteins play a significant role in DNA repair processes, and their pathogenic variants are associated with aggressive prostate cancer. This study evaluates the physicochemical characteristics, drug-likeness, and toxicity of 18 bioactive phytochemicals obtained through the screening of the traditional medicinal plants. The findings suggest that many of the compounds have a good affinity with the BRCA proteins, and we can use them as a drug to treat the disease. In particular, chelation interactions were found to be predominant for several phytochemicals such as Chlorophyll A, curcumin, resveratrol and quercetin which were verified through interaction profiles and binding energies. This study identifies advantages of In silico in comparison to traditional experimental approaches, including the potential for screening genome-scale libraries and the ability to reveal the underlying mechanism of the molecular interaction. The results can not only contribute to improved understanding of the molecular processes behind the anticancer actions of phytochemicals but also open the pathway to introducing new plant-based treatment options. This research also provide significant improvements in treatment outcomes by targeting BRCA-linked pathways.
Secondly, it gives detailed information of the different molecular interactions that take place between phytochemicals and respective drug targets, which can be helpful in generating potent selective anticancer agents. Third, in-silico can be exploited to predict the pharmacokinetic and potential toxicity of a candidate compound which could direct towards selection of compounds with less toxic or better drug-like properties. By analyzing the therapeutic potential of top-ranked phytochemicals, the research will able to explore their action of molecular mechanisms and suggests novel plant-based therapeutic strategies targeting BRCA-linked pathways in prostate cancer treatment.
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