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Citation: Shao Kaiyuan, He Huajun, Wang Gang, Liu Yajun, Shen Xizhou, Hu Wenxiang. Effect of Chemical Potential Gradient on the QSAR of Hypnotics[J]. Chemistry, ;2017, 80(11): 1061-1066. shu

Effect of Chemical Potential Gradient on the QSAR of Hypnotics

Shao Kaiyuan ¹ ,
He Huajun ² ,
Wang Gang ³ ,
Liu Yajun ³ ,
Shen Xizhou ² ,
Hu Wenxiang ^1,2,,

1.
Jingdong Xianghu Laboratory of Beijing Excalibur Space Military Academy of Medical Sciences, Beijing 101601
2.
School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430000
3.
Beijing Institute of Information Technology, Beijing 100083

Corresponding author: Hu Wenxiang, huwx66@163.com
Received Date: 25 March 2017
Accepted Date: 26 June 2017

Figures(7)

In order to improve correlation coefficient in QSAR and predict activity of related compounds more accurately, chemical potential gradient was lead into QSAR calculation as a quantum chemical reactivity index. By the research on QSAR of benzodiazepines, it was found that when chemical potential gradient was added, QSAR correlation was raised, what's more, the error between most compounds' calculated values and experimental data were decreased. It showed that chemical potential gradient contributed to improve the forecasting ability of benzodiazepines' hypnotic activity in QSAR. This study was based on the hypothesis that the chemical potential changes of drug molecules in organisms would be reflected in the changes of physiological response or biological activity according to the proportion. For this purpose, we performed a preliminary validation of the QSAR on the studies of benzodiazepines.
- QSAR,
- Chemical potential gradient,
- Quantum chemical reactivity index,
- Hypnotic activity
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