HDAC6 regulates the expression and activity of various tumor-related proteins, but currently there is no selective inhibitor targeting HDAC6 for clinical application. In order to discover novel HDAC6 inhibitors, virtual screening methods comprised of pharmacophore based virtual screening, molecular docking and molecular dynamics (MD) simulations were employed. 15 molecules were obtained after virtual screening. After in vitro bioassays, two of the hits showed inhibition activity against HDAC6, among which the inhibition activity of G1 to HDAC6 reached 81% at concentration of 20 mu M. In addition, the inhibitory activity against HDAC1 and HDAC10 demonstrated that G1 and G10 were highly selective to HDAC6. The analysis of the binding modes of G1 and G10 provides a reference for further development of highly active HDAC6 inhibitors. Communicated by Ramaswamy H. Sarma
基金：
Postdoctoral research project in Henan Province; Key Scientific and Technological Research Program Projects in Henan [132102310096]; Henan Medical Science and Technology Research Project [201403177]
第一作者单位：[1]Henan Prov Peoples Hosp, Zhengzhou, Henan, Peoples R China[2]Henan Univ, Sch Clin Med, Zhengzhou, Peoples R China
通讯作者：
通讯机构：[1]Henan Prov Peoples Hosp, Zhengzhou, Henan, Peoples R China[2]Henan Univ, Sch Clin Med, Zhengzhou, Peoples R China
推荐引用方式(GB/T 7714)：
Yan Guoyi,Li Dongxiao,Zhong Xinxin,et al.Identification of HDAC6 selective inhibitors: pharmacophore based virtual screening, molecular docking and molecular dynamics simulation[J].JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS.2021,39(6):1928-1939.doi:10.1080/07391102.2020.1743760.
APA：
Yan, Guoyi,Li, Dongxiao,Zhong, Xinxin,Liu, Ge,Wang, Xueqin...&Li, Deyu.(2021).Identification of HDAC6 selective inhibitors: pharmacophore based virtual screening, molecular docking and molecular dynamics simulation.JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS,39,(6)
MLA：
Yan, Guoyi,et al."Identification of HDAC6 selective inhibitors: pharmacophore based virtual screening, molecular docking and molecular dynamics simulation".JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 39..6(2021):1928-1939
