Successful computer guided planned synthesis of (4R)-thiazolidine carboxylic acid and its 2-substituted analogues as urease inhibitors.
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.
Khan
Khalid Mohammed
KM
H.E.J. Research Institute of Chemistry, International Center for Chemical Sciences, University of Karachi, Karachi, 75270, Pakistan. hassaan2@super.net.pk
Ullah
Zia
Z
Lodhi
Muhammad Arif
MA
Ali
Muhammad
M
Choudhary
Muhammad Iqbal
MI
Rahman
Atta Ur
AU
Haq
Zaheer Ul
ZU
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*
D008024:Ligands; D013844:Thiazoles; D053778:Thiazolidines; C003438:thiazolidine-4-carboxylic acid; D014510:Urease