Pharmacophore modeling, 3D-QSAR, and molecular docking study on naphthyridine derivatives as inhibitors of 3-phosphoinositide-dependent protein kinase-1
作者: Palani KirubakaranKarthikeyan MuthusamyKh. Dhanachandra SinghSelvaraman Nagamani
作者单位: 1Department of Bioinformatics, Alagappa University
刊名: Medicinal Chemistry Research, 2013, Vol.22 (8), pp.3812-3822
来源数据库: Springer Journal
DOI: 10.1007/s00044-012-0383-5
关键词: 3-Phosphoinositide-dependent protein kinase-1PDK1Pharmacophore mapping3D-QSARExternal validationMolecular docking
英文摘要: Abstract(#br)The 3-phosphoinositide-dependent protein kinase-1 (PDK1) is an imminent target for discovering novel anticancer drugs. In order to understand the structure–activity correlation of naphthyridine-based PDK-1 inhibitors, we have carried out a combined pharmacophore, three-dimensional quantitative structure–activity relationship (3D-QSAR), and molecular docking studies. The study has resulted in six point pharmacophore models with four hydrogen bond acceptors (A), one hydrogen bond donor (D), and one aromatic ring (R) are used to derive a predictive atom-based 3D-QSAR model. The generated 3D-QSAR model shows that the alignment has good correlation coefficient for the training set compounds which comprises the values of R 2 = 0.96, SD = 0.2, and F = 198.2. Test set compounds shows...
全文获取路径: Springer  (合作)
影响因子:1.612 (2012)

  • naphthyridine 5二氮杂萘
  • docking 靠泊
  • QSAR 排队顺序访问复位
  • derivatives 派生物
  • protein 蛋白质
  • modeling 制祝型
  • kinase 激酶
  • dependent 从属的
  • molecular 分子的
  • study 学习