(Peer-Reviewed) QSAR Study and Molecular Design of Isoquinolone Derivative JNK1 Inhibitors
TONG Jian-Bo 仝建波 ¹ ², XIAO Xue-Chun 肖雪纯 ¹ ², LUO Ding 罗钉 ¹ ², XU Hai-Yin 徐海音 ¹ ², WANG Jie 王杰 ¹ ²
¹ College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China
中国 西安 陕西科技大学化学与化工学院
² Shaanxi Key Laboratory of Chemical Additives for Industry, Xi'an 710021, China
中国 西安 陕西省轻化工助剂重点实验室
Abstract
JNK1 is a drug target for the treatment of type 2 diabetes, and it plays a key mediator role in metabolic disorders. In this paper, holographic quantitative structure-activity relationship (HQSAR) technology and Topomer comparative molecular field analysis (Topomer CoMFA) technology are used to analyze the quantitative structure-activity relationship (QSAR) of 39 isoquinolone derivatives. The cross validation correlation coefficient (q2) is 0.696 (Topomer CoMFA) and 0.826 (HQSAR), and the non-cross validation correlation coefficient (r2) is 0.935 (Topomer CoMFA) and 0.987 (HQSAR).
The results showed that the models have good stability and predictive ability. The Topomer search module was applied to define high contribution fragments in the ZINC database, designing 20 new isoquinolone compounds with theoretically high inhibitory activity. The molecular docking was carried out to explore the interaction between the ligand and target JNK1 protein. This study can provide a theoretical basis for the design of new JNK1 inhibitors.
Review for wireless communication technology based on digital encoding metasurfaces
Haojie Zhan, Manna Gu, Ying Tian, Huizhen Feng, Mingmin Zhu, Haomiao Zhou, Yongxing Jin, Ying Tang, Chenxia Li, Bo Fang, Zhi Hong, Xufeng Jing, Le Wang
Opto-Electronic Advances
2025-07-17
Multiphoton intravital microscopy in small animals of long-term mitochondrial dynamics based on super‐resolution radial fluctuations
Saeed Bohlooli Darian, Jeongmin Oh, Bjorn Paulson, Minju Cho, Globinna Kim, Eunyoung Tak, Inki Kim, Chan-Gi Pack, Jung-Man Namgoong, In-Jeoung Baek, Jun Ki Kim
Opto-Electronic Advances
2025-07-17
Non-volatile tunable multispectral compatible infrared camouflage based on the infrared radiation characteristics of Rosaceae plants
Xin Li, Xinye Liao, Junxiang Zeng, Zao Yi, Xin He, Jiagui Wu, Huan Chen, Zhaojian Zhang, Yang Yu, Zhengfu Zhang, Sha Huang, Junbo Yang
Opto-Electronic Advances
2025-07-09
CW laser damage of ceramics induced by air filament
Chuan Guo, Kai Li, Zelin Liu, Yuyang Chen, Junyang Xu, Zhou Li, Wenda Cui, Changqing Song, Cong Wang, Xianshi Jia, Ji'an Duan, Kai Han
Opto-Electronic Advances
2025-06-27
Operando monitoring of state of health for lithium battery via fiber optic ultrasound imaging system
Chen Geng, Wang Anqi, Zhang Yi, Zhang Fujun, Xu Dongchen, Liu Yueqi, Zhang Zhi, Yan Zhijun, Li Zhen, Li Hao, Sun Qizhen
Opto-Electronic Science
2025-06-25
Observation of polaronic state assisted sub-bandgap saturable absorption
Li Zhou, Yiduo Wang, Jianlong Kang, Xin Li, Quan Long, Xianming Zhong, Zhihui Chen, Chuanjia Tong, Keqiang Chen, Zi-Lan Deng, Zhengwei Zhang, Chuan-Cun Shu, Yongbo Yuan, Xiang Ni, Si Xiao, Xiangping Li, Yingwei Wang, Jun He
Opto-Electronic Advances
2025-06-19
