title: Successful computer guided planned synthesis of (4R)-thiazolidine carboxylic acid and its 2-substituted analogues as urease inhibitors.
abstract: By using internal combinatorial library we were able to identify (4R)-thiazolidines carboxylic acid and its 2-substituted analogs as active inhibitors of urease. Molecular modeling and virtual screening were utilized to find out potential compounds. Computational techniques were employed at database of 90,000 ligands and selected the structure representing the low energy conformations, Grid and FlexX docking algorithms were used and the top binding ligands were synthesized and screened in wet-lab.
authors.affiliation: H.E.J. Research Institute of Chemistry, International Center for Chemical Sciences, University of Karachi, Karachi, 75270, Pakistan. hassaan2@super.net.pk
authors.forename: Khalid Mohammed
authors.initials: KM
authors.lastname: Khan
authors.forename: Zia
authors.initials: Z
authors.lastname: Ullah
authors.forename: Muhammad Arif
authors.initials: MA
authors.lastname: Lodhi
authors.forename: Muhammad
authors.initials: M
authors.lastname: Ali
authors.forename: Muhammad Iqbal
authors.initials: MI
authors.lastname: Choudhary
authors.forename: Atta Ur
authors.initials: AU
authors.lastname: Rahman
authors.forename: Zaheer Ul
authors.initials: ZU
authors.lastname: Haq
mesh_terms: D017076:Computer-Aided Design; D016208:Databases, Factual; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D013844:Thiazoles / Q000138:chemical synthesis* / Q000737:chemistry*; D053778:Thiazolidines; D014510:Urease / Q000037:antagonists & inhibitors*
chemical_list: D008024:Ligands; D013844:Thiazoles; D053778:Thiazolidines; C003438:thiazolidine-4-carboxylic acid; D014510:Urease