Molecular docking, 3D-QASR and molecular dynamics simulations of benzimidazole Pin1 inhibitors

Liu, Min; Wang, Bingli; Liu, Huan; Xia, Haolun; Ding, Lina

doi:10.1039/d3cp05658a

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp05658a

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Molecular docking, 3D-QASR and molecular dynamics simulations of benzimidazole Pin1 inhibitors

Min Liu,

Bingli Wang,

Huan Liu

et al.

Abstract: Pin1(protein interacting with never-in-mitosis akinase-1) is a member of the family of peptidylprolyl cis-trans isomerases (PPIases) that specifically recognize and isomerize substrates containing phosphorylated Ser/Thr-Pro sequences. Pin1 is involved in...

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References 32 publications

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The mechanisms of Pin1 as targets for cancer therapy

Liu,

Dan,

et al. 2024

Front. Immunol.

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Targeted therapy has considerable promise for the effective eradication of cancer at the primary tumor site prior to subsequent metastasis. Using this therapeutic approach, gaining an understanding of mechanistic cancer models is essential for facilitating the inhibition or suppression of tumor growth. Among different oncogenes and proteins, the protein interacting with never-in-mitosis kinase-1 (Pin1) is particularly important. The interaction between Pin1 and phosphorylated threonine-proline motifs results in significant alterations in protein structure and function. In this review, we provide a comprehensive summary of the processes involving Pin1 and its mechanisms in the context of cancer therapy. Pin1 enhances signaling pathways in a number of different human cancers and plays a pivotal role in the suppressive mechanisms relevant to cancer treatment. It is essential for the regulation of proline-directed phosphorylation and for modulating tumor suppressors. Inhibitors of Pin1, particularly naturally occurring substances, have been found to inhibit the carcinogenic activity of Pin1, and consequently this protein could represent an excellent candidate for novel cancer treatment strategies, offering a valuable therapeutic target in carcinogenesis and treatment resistance.

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The mechanisms of Pin1 as targets for cancer therapy

Liu,

Dan,

et al. 2024

Front. Immunol.

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show abstract

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Molecular docking, 3D-QASR and molecular dynamics simulations of benzimidazole Pin1 inhibitors

Abstract: Pin1(protein interacting with never-in-mitosis akinase-1) is a member of the family of peptidylprolyl cis-trans isomerases (PPIases) that specifically recognize and isomerize substrates containing phosphorylated Ser/Thr-Pro sequences. Pin1 is involved in...

Cited by 1 publication

References 32 publications

The mechanisms of Pin1 as targets for cancer therapy

The mechanisms of Pin1 as targets for cancer therapy

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