Computationally Assisted Natural Product Discovery: Unraveling the Potential of Natural Products in Anticancer Drug Development.

Despite substantial progress in immunotherapies and targeted therapies, alongside conventional modalities such as surgery, radiotherapy, and chemotherapy, cancer treatment continues to pose significant challenges. Natural products are central to advancing innovative anticancer agents in oncological research, enabling the scientific community to explore novel compounds derived from nature for combating malignancies. Notably, several agents like vincristine and quercetin have been demonstrated to have substantial efficacy in managing leukemia and breast cancer, etc. Computational approaches represent a foundational strategy in drug discovery among diverse methodologies. This review reveals the role of natural products as prospective anticancer agents and delineates structure- based drug discovery methods and their contributions to rationalizing therapeutic development. This also highlights the deployment of natural products in cancer therapeutics, prevailing computational strategies leveraging these compounds for drug design, and their critical role in the discovery continuum. Ultimately, natural products combined with established computational drug discovery frameworks offer considerable potential in the management of cancer treatment.