In silico identification and screening of CYP24A1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis.
作者: Jayaraj John MarshalKrishnasamy GopinathLee Jung-KulMuthusamy Karthikeyan
作者单位: 1a Department of Bioinformatics , Alagappa University , Karaikudi , Tamilnadu , India.
2b Department of Chemical Engineering , Konkuk University , 1 Hwayang-Dong, Gwangin-Gu, Seoul , South Korea.
刊名: Journal of biomolecular structure & dynamics, 2019, Vol.37 (7), pp.1700-1714
来源数据库: PubMed Journal
DOI: 10.1080/07391102.2018.1464958
关键词: ScreeningCYP24A1DFT analysisMolecular dynamicsVitamin D
原始语种摘要: Vitamin D is a key signalling molecule that plays a vital role in the regulation of calcium phosphate homeostasis and bone remodelling. The circulating biologically active form of vitamin D is regulated by the catabolic mechanism of cytochrome P450 24-hydroxylase (CYP24A1) enzyme. The over-expression of CYP24A1 negatively regulates the vitamin D level, which is the causative agent of chronic kidney disease, osteoporosis and several types of cancers. In this study, we found three potential lead molecules adverse to CYP24A1 through structure-based, atom-based pharmacophore and e-pharmacophore-based screening methods. Analysis was done by bioinformatics methods and tools like binding affinity (binding free energy), chemical reactivity (DFT studies) and molecular dynamics simulation...
全文获取路径: PubMed  (合作)

  • pharmacophore 药效团
  • screening 筛分
  • identification 辨认
  • molecular 分子的
  • dynamics 动力学
  • QSAR 排队顺序访问复位
  • analysis 分析
  • phosphate 磷酸盐
  • vitamin 维生素
  • protein 蛋白质