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Design and screening of SGK1, Src dual inhibitors using pharmacophore models, molecular docking, and molecular dynamics simulation

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Abstract

Serum and glucocorticoid-regulated protein kinase 1 (SGK1) that can promote the growth of tumor cells is highly expressed in many tumors. Sarcoma gene (Src), a class of oncogenes, plays an important role in the pathogenesis of cancer and is an important kinase in tumor cell expression pathways. Research has shown that SGK1, as a key regulator, is involved in Src-induced tumor formation, and tumor progression can be inhibited by inhibiting SGK1/Src in combination. In this study, SGK1/Src dual inhibitors were designed by computer-aided drug design. Seven million molecules were screened via the pharmacophore model and molecular docking. Finally, 6 compounds were selected. The results of molecular dynamics simulation of compound 1 showed that it has good binding stability to both receptors. According to the binding site of compound 1 with two receptors, corresponding modifications were made, and 6 novel designed compounds were obtained. The docking energies of the novel designed compounds were lower than that of compound 1.

Graphical abstract: Design and screening of SGK1, Src dual inhibitors using pharmacophore models, molecular docking, and molecular dynamics simulation

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Article information


Submitted
04 May 2020
Accepted
21 Sep 2020
First published
21 Sep 2020

New J. Chem., 2020, Advance Article
Article type
Paper

Design and screening of SGK1, Src dual inhibitors using pharmacophore models, molecular docking, and molecular dynamics simulation

C. Sun, L. Zhang, C. Gao, H. Zhang, R. Yu and C. Kang, New J. Chem., 2020, Advance Article , DOI: 10.1039/D0NJ02249G

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