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Letters in Drug Design & Discovery

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ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

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Research Article

Discovery of Novel Lysine Methyltransferase (SMYD3) Inhibitors by Utilizing 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation

Author(s): YuanZe Shi, XiaoDie Chen, JiaLi Li, Na Yu, JinPing Wu, XueMin Zhao, Mao Shu* and ZhiHua Lin

Volume 21, Issue 10, 2024

Published on: 08 May, 2023

Page: [1728 - 1744] Pages: 17

DOI: 10.2174/1570180820666230419082516

Price: $65

Abstract

Aim: To investigate novel isoxazole amide SMYD3 inhibitors as adjuvant anticancer agents for multiple cancers.

Background: SET and MYND Domain-Containing Protein 3 is a hopeful therapeutic target for breast, liver, colon, and prostate cancer.

Objective: Novel SMYD3 inhibitors were predicted by the 3D-QSAR models.

Methods: In this present work, 3D-QSAR, molecular docking and molecular dynamics (MD) simulations were performed on a series of isoxazole amides-based SMYD3 inhibitors.

Results: Molecular docking revealed residues important to protein-compound interactions, indicating that SMYD3 inhibitors have a strong affinity with and bind to key protein residues such as TYR239, MET190, LYS297 and VAL368. The molecular docking results were further validated by molecular dynamics simulations.

Conclusion: The above information provided significant guidance for the design of novel SMYD3 inhibitors.

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