Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy
Wang, Dong1,2; Li, Zhaoyang2; Liu, Yi2; Chen, Mo2; Chen, Nianhang2; Zuo, Zhili3; Kong, De-Xin1,2
Corresponding AuthorKong, De-Xin(dxkong@mail.hzau.edu.cn)
2019-04-01
Source PublicationFUTURE MEDICINAL CHEMISTRY
ISSN1756-8919
Volume11Issue:8Pages:801-816
AbstractAim: Due to the pivotal role in the oxidative deamination of monoamine neurotransmitters, two distinct monoamine oxidase (MAO) subtypes, MAO-A and MAO-B, present a significant pharmacological interest. Here, we reported a hierarchical and time-efficient ligand-based virtual screening strategy to identify potent selective and reversible MAO inhibitors. Result: A total of 130 compounds were assessed in dose-response biochemical assay against MAOs. Among them, 70 compounds were active with inhibition higher than 70%, involving 25 compounds with IC50 values less than 1 mu M. Conclusion: Our research demonstrated the validity of Biologically Relevant Spectrum (BRS-3D) in predicting subtype-selective ligands and afforded a novel highly efficient way to develop selective inhibitors in the early stage of drug discovery.
KeywordBRS-3D monoamine oxidase selective inhibitors virtual screening
DOI10.4155/fmc-2018-0596
Indexed BySCI
Language英语
WOS Research AreaPharmacology & Pharmacy
WOS SubjectChemistry, Medicinal
WOS IDWOS:000476571100003
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Document Type期刊论文
Identifierhttp://ir.kib.ac.cn/handle/151853/68212
Collection植物化学与西部植物资源持续利用国家重点实验室
Corresponding AuthorKong, De-Xin
Affiliation1.Huazhong Agr Univ, State Key Lab Agr Microbiol, Wuhan 430070, Hubei, Peoples R China
2.Huazhong Agr Univ, Coll Informat, Agr Bioinformat Key Lab Hubei Prov, Wuhan 430070, Hubei, Peoples R China
3.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China
Recommended Citation
GB/T 7714
Wang, Dong,Li, Zhaoyang,Liu, Yi,et al. Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy[J]. FUTURE MEDICINAL CHEMISTRY,2019,11(8):801-816.
APA Wang, Dong.,Li, Zhaoyang.,Liu, Yi.,Chen, Mo.,Chen, Nianhang.,...&Kong, De-Xin.(2019).Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy.FUTURE MEDICINAL CHEMISTRY,11(8),801-816.
MLA Wang, Dong,et al."Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy".FUTURE MEDICINAL CHEMISTRY 11.8(2019):801-816.
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