Synthesis, biological activity, computer aided drug design of alpha-pinene derivatives.
10.19540/j.cnki.cjcmm.2018.0032
- Author:
Meng-Die YANG
1
;
Qiu-Xiang XU
1
;
Lian-Bao YE
2
;
Ming LI
1
;
Yu FENG
2
;
Wei-Qiang CHEN
1
Author Information
1. School of Basic Course, Guangdong Pharmaceutical University, Guangzhou 510006, China.
2. School of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China.
- Publication Type:Journal Article
- Keywords:
derivatives of α-pinene;
inhibited proliferation of tumor cells;
molecular docking;
molecular dynamics
- From:
China Journal of Chinese Materia Medica
2018;43(5):1001-1007
- CountryChina
- Language:Chinese
-
Abstract:
Based on the anticancer mechanism of biological alkylating agent, we designed and synthesized two alpha pinene derivatives:(1R,5S)-(6,6-dimethylbicyclo[3,1,1]hept-2-en-2-yl)methyl benzenesulfonate and (1R,5S)-(6,6-dimethylbicyclo[3,1,1]hept-2-en-2-yl)methyl 4-methylbenzenesulfonate, of which structures were confirmed by ¹H-NMR, HPLC and MS date. These two compounds showed a good inhibition of tumor cells' proliferation. Further, the computer siuulation of molecular docking and metabolic kinetics indicated that these two copounds may have stable molecular complexation with protein CDK2, which closely related to the cell cycle.
