Study on the Molecular Docking of Penehyclidine Optical Isomers and Muscarinic Receptor Subtypes
10.6039/j.issn.1001-0408.2017.25.14
- VernacularTitle:戊乙奎醚光学异构体与毒蕈碱型受体亚型的分子对接研究
- Author:
Lijuan ZHANG
;
Lan BAI
;
Jianyou SHI
;
Jun HE
- Keywords:
Penehyclidine;
Optical isomer;
Muscarinic receptor;
Subtype;
Molecular docking;
Homology modeling
- From:
China Pharmacy
2017;28(25):3506-3510
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVE:To study the affinity of penehyclidine optical isomers to muscarinic(M)receptor subtypes,and pro-vide reference for revealing the action targets and efficacy selectivity of penehyclidine. METHODS:Homology modeling,molecu-lar docking and other molecular simulation technologies were used to analyze and predict the binding energy of 4 optical isomers to M receptor subtypes and judge its affinity by comparing the binding energy of different optical isomers R1 (3R,2′R),R2 (3R, 2′S),S1(3S,2′R),S2(3S,2′S)with M receptor subtypes M1-M5. RESULTS:All the 4 optical isomers can dock into the ac-tive sites of M receptor subtypes,and different optical isomers showed great differences in the molecular docking with different M receptor subtypes. Penehyclidine isomers showed larger binding energy to M3,the binding energy of 4 optical isomers ranged in 5736.519-5907.143 kcal/mol. The binding energy of R1 to M1 was 1190.041 kcal/mol;while those of other optical isomers to each receptor subtype were lower or negative. CONCLUSIONS:R1 shows the affinity to M1 receptor. And all the 4 optical isomer show the affinity to M3.
