3D-QSAR and molecular docking studies of aminothiazole derivatives as Lim kinase 1 inhibitors Scientific paper

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Jing-Xuan Hou
Qing-Shan Gu
Mei-Qi Shi
Hui Gao
Lu Zheng
Qing-Kun Wu


Lim kinase (Limk), as an important cytoskeletal regulator, plays an important role in cancer manifestations and neuronal diseases. Limk1 is a mem­ber of the Limk family, which is mainly involved in the invasion and metastasis of tumor cells and is abnormally expressed in a variety of cell carcinoma tissues. In this paper, a series of Limk1 inhibitors with amino­thia­zole skeleton were used to design potent and efficient Limk1 inhibitors by computational approaches. Firstly, the 3D-QSAR model was constructed, and both CoMFA and CoMSIA models have good correlation and prediction abil­ity. The binding requirements between ligand and receptor protein were then further explored through mole­cular docking, including the critical forces between Limk1 inhibitors and active site residues. Finally, based on the 3D-QSAR model and molecular docking results analysis, three new compounds with theoretically better activity were des­igned and their ADME properties were predicted.


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How to Cite
J.-X. Hou, Q.-S. Gu, M.-Q. Shi, H. Gao, L. Zheng, and Q.-K. Wu, “3D-QSAR and molecular docking studies of aminothiazole derivatives as Lim kinase 1 inhibitors: Scientific paper”, J. Serb. Chem. Soc., vol. 87, no. 12, pp. 1381–1393, Dec. 2022.
Theoretical Chemistry


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