Abstract:
:One pharmacophore model and three quantitative structure-activity relationship models were developed on a series of benzimidazole and imidazole inhibitors of histone deacetylase 2. The goodness of hit score value of the best pharmacophore model was 0.756, which indicated that it is reliable to be used for virtual screening. The built pharmacophore model was used to search the NCI database. The hit compounds were subjected to molecular docking. The results showed that 25 compounds had high scores and strong interactions with histone deacetylase 2. In three-dimensional quantitative structure-activity relationship studies, good predictive models were obtained using comparative molecular field analysis, comparative molecular similarity indices analysis, and Topomer comparative molecular field analysis. Some putative active compounds were proposed based on compound no. 41. Twenty-six compounds had high scores and good interactions when they were docking into histone deacetylase 2.
journal_name
Chem Biol Drug Desjournal_title
Chemical biology & drug designauthors
Xiang Y,Hou Z,Zhang Zdoi
10.1111/j.1747-0285.2012.01341.xsubject
Has Abstractpub_date
2012-05-01 00:00:00pages
760-70issue
5eissn
1747-0277issn
1747-0285journal_volume
79pub_type
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