title: Insilico Approaches in Anesthetic Drug Development: Computer Aided Drug Designing.
abstract: OBJECTIVE
  Computer Aided Drug DESIGNing is fast becoming an important tool in Drug discovery, and in the field of anesthetic drug development we are the first to use in silico approaches to look for novel anesthetic compounds.
  
  
  METHODS
  The approach of molecular modeling, Virtual screening, Drug-likeness, molecular docking and molecular dynamics simulations (MDS) was employed for this study.
  
  
  RESULTS
  Our approach of virtual screening Drug-likeness, adsorption, distribution, metabolism, excretion and toxicity analysis of around 50 000 compounds from Inter Bio Screen (IBS) Database have given us top 5 Lead compounds against ASN289 of γ-aminobutyric acid (GABAA) receptor, a common target of known anesthetic compounds. Out of the top 5 Lead compounds one (Lead 5) was selected for further MDS analysis based on its Binding free energy and number of physical interactions with GABAA.
  
  
  CONCLUSIONS
  The MDS analysis of Lead 5 reveals the complex to be stable and thus suitable for further in vitro and in vivo analysis.
authors.affiliation: Department of Anesthesiology, The First Hospital of Changsha, Changsha, China.
authors.forename: Q-X
authors.initials: QX
authors.lastname: Peng
authors.affiliation: Department of Anesthesiology, The First Hospital of Changsha, Changsha, China.
authors.forename: X-H
authors.initials: XH
authors.lastname: Guan
authors.affiliation: Department of Anesthesiology, The First Hospital of Changsha, Changsha, China.
authors.forename: Z-G
authors.initials: ZG
authors.lastname: Yi
authors.affiliation: Department of Anesthesiology, The First Hospital of Changsha, Changsha, China.
authors.forename: Y-P
authors.initials: YP
authors.lastname: Su
mesh_terms: D000777:Anesthetics / Q000737:chemistry* / Q000493:pharmacokinetics / Q000633:toxicity; D003198:Computer Simulation; D017076:Computer-Aided Design; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D011963:Receptors, GABA-A / Q000187:drug effects; D014584:User-Computer Interface
chemical_list: D000777:Anesthetics; D011963:Receptors, GABA-A