Computational-aided understanding of metabolic mechanism: A case study

Computational-aided understanding of metabolic mechanism: A case study

This study presents an innovative computational method, combined with experimental validation, to predict and elucidate the metabolic pathways of SILA-123, a novel FLT3 inhibitor. Using UFLC/Q-TOF MS, we identified 21 metabolites generated through key reactions (oxidation, reduction, hydrolysis, cle...

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Main Authors: Zi-Xuan Wang, Ming-Yu Bai, Xing-Feng Ni, Qian Liu, Nuo Qiao, Meng-Yuan Zhang, Jin Yang, Qing-Qing Li, Ning Huang, Meng Sun, Zong-Hao Zhao, Ning Ding, Yan-Cheng Yu, Xiao-Long Wang, Shan-Liang Sun, Chen-Xiao Shan, Nian-Guang Li, Zhi-Hao Shi
Format: Article
Language:English
Published: Elsevier 2025-07-01
Series:Results in Chemistry
Subjects:
Computational prediction
SILA-123
Metabolic enzymes
In vitro
In vivo
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715625004369
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