Discovery Of Novel Selective Wee1 Kinase Inhibitors As Anti-Cancer Agents By Using Computational Methods

Author(s)	Mr. Aditya Pradeep Panvalkar, Mr. Sanam Ankush Parekar, Mr. Harshad Hanumant Patil, Prof. Komal Pawar
Country	India
Abstract	This study outlines a comprehensive in silico approach to identify potential Wee1 kinase inhibitors for cancer therapy. A Targeted Oncology library of 6000 ASINEX compounds was screened, narrowing down to 81 based on drug-likeness and physicochemical properties. Molecular docking via AutoDock Vina identified the top 10 compounds, validated using eight clinical trial drugs that confirmed key binding residues (Asn376, Glu377, Cys379, Phe433). ADME and toxicity analyses highlighted compounds Y040-7562 and Y040-7522 for favourable pharmacokinetics, while compound 2248-0969 showed the best docking score and low toxicity. Molecular dynamics simulations confirmed the stability of the 2248-0969-Wee1 complex. Overall, the study presents a robust virtual pipeline and identifies 2248-0969 as a promising candidate for further development as a Wee1 kinase inhibitor.
Field	Medical / Pharmacy
Published In	Volume 7, Issue 6, November-December 2025
Published On	2025-12-21
DOI	https://doi.org/10.36948/ijfmr.2025.v07i06.64021

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