Study on the Molecular Docking of Penehyclidine Optical Isomers and Muscarinic Receptor Subtypes / 中国药房
China Pharmacy
;
(12): 3506-3510, 2017.
Artículo
en Chino
| WPRIM
| ID: wpr-611016
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.
Texto completo:
Disponible
Índice:
WPRIM (Pacífico Occidental)
Tipo de estudio:
Estudio pronóstico
Idioma:
Chino
Revista:
China Pharmacy
Año:
2017
Tipo del documento:
Artículo
Similares
MEDLINE
...
LILACS
LIS