Screening for new agonists against Alzheimer's disease.
To find new drug candidates for treating Alzheimer's disease, we used the similarity search technique and GTS-21 as a template to search the Traditional Chinese Medicines Database. The high-score molecules thus obtained were compared with the template through the flexible alignment. Those molecules which had good alignment with GTS-21 were selected for conducting the docking studies aimed at the alpha7 nicotinic acetylcholine receptor. The CHARMM22 force field was taken to compute the partial charge and the TABU search was adopted to operate the docking process. The docking results thus obtained were used to compare with that of GTS-21. Those molecules which had better docking results than that of GTS-21 were singled out for further consideration. Finally, it was found through an in-depth structural analysis that Mol 7235 might be a promising candidate for further modification by experiments to make it become an effective drug for treating Alzheimer's disease.
Zheng
Huiqin
H
College of Life Sciences and Technology, Shanghai Jiaotong University, Minhang District, Shanghai, China.
Wei
Dong-Qing
DQ
Zhang
Rui
R
Wang
Chunfang
C
Wei
Huachun
H
Chou
Kuo-Chen
KC
D000544:Alzheimer Disease / Q000188:drug therapy*; D001597:Benzylidene Compounds / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D008958:Models, Molecular; D011725:Pyridines / Q000737:chemistry / Q000494:pharmacology*
D001597:Benzylidene Compounds; D011725:Pyridines; C088936:3-(2,4-dimethoxybenzylidene)anabaseine