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Journal of Cancer Research and Clinical Oncology

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Open Access 01-05-2024 | Research

Utilizing a structure-based virtual screening approach to discover potential LSD1 inhibitors

Authors: Zhehao Fan, Xiaofeng Liu, Ning Wang, Shiyi Yu, Caili Bi, Yue Si, Xinyue Ling, Chenxu Liu, Jingcheng Wang, Haibo Sun

Published in: Journal of Cancer Research and Clinical Oncology | Issue 5/2024

Abstract

Background

Lysine-specific demethylase 1 (LSD1) is highly expressed in a variety of malignant tumors, rendering it a crucial epigenetic target for anti-tumor therapy. Therefore, the inhibition of LSD1 activity has emerged as a promising innovative therapeutic approach for targeted cancer treatment.

Methods

In our study, we employed innovative structure-based drug design methods to meticulously select compounds from the ZINC15 database. Utilizing virtual docking, we evaluated docking scores and binding modes to identify potential inhibitors. To further validate our findings, we harnessed molecular dynamic simulations and conducted meticulous biochemical experiments to deeply analyze the binding interactions between the protein and compounds.

Results

Our results showcased that ZINC10039815 exhibits an exquisite binding mode with LSD1, fitting perfectly into the active pocket and forming robust interactions with multiple critical residues of the protein.

Conclusions

With its significant inhibitory effect on LSD1 activity, ZINC10039815 emerges as a highly promising candidate for the development of novel LSD1 inhibitors.

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Title: Utilizing a structure-based virtual screening approach to discover potential LSD1 inhibitors
Authors: Zhehao Fan
Xiaofeng Liu
Ning Wang
Shiyi Yu
Caili Bi
Yue Si
Xinyue Ling
Chenxu Liu
Jingcheng Wang
Haibo Sun
Publication date: 01-05-2024
Publisher: Springer Berlin Heidelberg
Published in: Journal of Cancer Research and Clinical Oncology / Issue 5/2024
Print ISSN: 0171-5216
Electronic ISSN: 1432-1335
DOI: https://doi.org/10.1007/s00432-024-05784-5

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Abstract

Background

Methods

Results

Conclusions

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