![]() Based on this information, we have proposed approximately 38 PLK1 inhibitors. Comprehensive, molecular docking of one of the most active compounds from the dataset and hybrid 3D-QSAR studies revealed important active site residues of PLK1 and requisite structural characteristics of ligand to design potent PLK1 inhibitors. The developed hybrid CoMFA (q2= 0.628, r2= 0.905) and CoMSIA (q2= 0.580, r2= 0.895) models showed admissible statistical results. To design more potent and selective PLK1 inhibitors, we performed a receptor-based hybrid 3D-QSAR study of two datasets, possessing similar common scaffolds. PLK1 inhibitors developed in recent years have been researched and studied through clinical trials however, most of them have failed because of their toxicity and poor therapeutic response. Hence, PLK1 is recognized as a critical therapeutic target in the treatment of various proliferative diseases. Due to its fundamental role in cell cycle regulation, PLK1 has been linked to various types of cancer onset and progression, such as lung, colon, prostate, ovary, breast cancer, melanoma, and AML. Moreover, it is also involved in DNA damage response, autophagy, cytokine signaling, and apoptosis. PLK1 is a key mitotic regulator responsible for cell cycle processes, such as mitosis initiation, bipolar mitotic spindle formation, centrosome maturation, the metaphase to anaphase transition, and mitotic exit, whose overexpression is often associated with oncogenesis. Polo-like kinase 1 (PLK1) is one of the most studied members of the polo-like kinase subfamily of serine/threonine protein kinases. ![]() ![]() Cancer continues to be one of the world’s most severe public health issues. ![]()
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