title: In-Silico Analysis of Amotosalen Hydrochloride Binding to CD-61 of Platelets.
abstract: OBJECTIVE
  To determine the docking of Amotosalen hydrochloride (AH) at CD-61 of platelets, and to suggest the cause of bleeding in AH treated platelets transfusion.
  
  
  METHODS
  Descriptive study.
  
  
  METHODS
  Medical College, Taif University, Taif, Saudi Arabia, from October 2014 to May 2015.
  
  
  METHODS
  The study was carried out in-silico. PDB (protein data bank) code of Tirofiban bound to CD-61 was 2vdm. CD-61 was docked with Tirofiban using online docking tools, i.e. Patchdock and Firedock. Then, Amotosalen hydrochloride and CD-61 were also docked. Best docking poses to active sites of 2vdm were found. Ligplot of interactions of ligands and CD-61 were obtained. Then comparison of hydrogen bonds, hydrogen bond lengths, and hydrophobic bonds of 2vdm molecule and best poses of docking results were done. Patchdock and Firedock results of best poses were also analysed using SPSS version 16.
  
  
  RESULTS
  More amino acids were involved in hydrogen and hydrophobic bonds in Patchdock and Firedock docking of Amotosalen hydrochloride with CD-61 than Patchdock and Firedock docking of CD-61 with Tirofiban. The binding energy was more in latter than former.
  
  
  CONCLUSIONS
  Amotosalen hydrochloride binds to the active site of CD-61 with weaker binding force. Haemorrhage seen in Amotosalen hydrochloride-treated platelets might be due to binding of Amotosalen hydrochloride to CD-61.
authors.affiliation: Department of Pathology, Medical College, Taif University, Taif, Saudi Arabia.
authors.forename: Hammad Tufail
authors.initials: HT
authors.lastname: Chaudhary
mesh_terms: D001760:Bleeding Time; D001792:Blood Platelets / Q000187:drug effects*; D003198:Computer Simulation; D011564:Furocoumarins / Q000494:pharmacology*; D006470:Hemorrhage / Q000209:etiology / Q000517:prevention & control; D006801:Humans; D017319:Photosensitizing Agents / Q000494:pharmacology*; D010975:Platelet Aggregation Inhibitors / Q000494:pharmacology*; D000077466:Tirofiban; D014443:Tyrosine / Q000031:analogs & derivatives* / Q000494:pharmacology
chemical_list: D011564:Furocoumarins; D017319:Photosensitizing Agents; D010975:Platelet Aggregation Inhibitors; D014443:Tyrosine; D000077466:Tirofiban; C118577:amotosalen