Homology modeling, molecular dynamics, and molecular docking studies of Trichomonas vaginalis carbamate kinase
作者: Palani KirubakaranKarthikeyan MuthusamyKh. Dhanachandra SinghSelvaraman Nagamani
作者单位: 1Department of Bioinformatics, Alagappa University
刊名: Medicinal Chemistry Research, 2012, Vol.21 (8), pp.2105-2116
来源数据库: Springer Journal
DOI: 10.1007/s00044-011-9719-9
关键词: Carbamate kinaseTrichomonas vaginalisThree-dimensional modelMolecular dynamics and molecular docking
英文摘要: Abstract(#br)Carbamate kinase catalyzes the reversible reaction of carbamoyl phosphate, ADP to ATP and ammonium phosphate which is then hydrolyzed to ammonia and carbonate. In this study, the three-dimensional model of TvCK has been constructed by molecular modeling studies. The models were further energy minimized and refined. The best model was selected based on the stereochemical quality (PROCHECK, ProSA, and Verify-3D). High throughput virtual screening was carried out against TOS Lab and MayBridge database. The 10 hit compounds were selected for further rigid and flexible docking studies. The compound ID’s 13288 (TOS Lab collections), 6843 and 10949 (MayBridge) show the best docking scores and binds within the predicted active site of TvCK. The in silico ADME and biological activity...
全文获取路径: Springer  (合作)
影响因子:1.612 (2012)

  • docking 靠泊
  • carbamate 氨基甲酸盐
  • modeling 制祝型
  • molecular 分子的
  • dynamics 动力学
  • kinase 激酶