title: In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one.
abstract: Thiazolidinone derivatives have been found to exhibit a wide range of pharmacological activities. 2-Thiazolylimino-5-benzylidene-thiazolidin-4-one derivatives show antibacterial activity in in vitro tests which are comparable to marketed drugs. However, the target for this scaffold remains yet to be identified. In our work, we identified seven putative targets for this scaffold using web servers such as DRAR-CPI, PharmMapper, and TarFisDock and databases such as BindingDB and ChEMBL. Each of these servers used different algorithms and scoring functions for protein target identification. Further, these targets are substantiated by molecular docking analysis. Based on the docking studies, scaffold 2-thiazolylimino-5-benzylidene-thiazolidin-4-one is observed to exhibit affinity against diverse targets, particularly, towards COX-2, acetylcholinesterase, aldose reductase, and thyroid hormone receptor alpha. This study describes an initial probability that these proteins may be targeted by this scaffold.
authors.affiliation: Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, S.A.S Nagar, Mohali, 160 062, Punjab, India.
authors.forename: Poornima
authors.initials: P
authors.lastname: Iyer
authors.affiliation: Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, S.A.S Nagar, Mohali, 160 062, Punjab, India.
authors.forename: Jahnavi
authors.initials: J
authors.lastname: Bolla
authors.affiliation: Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, S.A.S Nagar, Mohali, 160 062, Punjab, India.
authors.forename: Vivek
authors.initials: V
authors.lastname: Kumar
authors.affiliation: Department of Pharmaceutical Technology - Process Chemistry, National Institute of Pharmaceutical Education and Research, S.A.S Nagar, Mohali, 160 062, Punjab, India.
authors.forename: Manjinder Singh
authors.initials: MS
authors.lastname: Gill
authors.affiliation: Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, S.A.S Nagar, Mohali, 160 062, Punjab, India. mesophia@niper.ac.in.
authors.forename: M Elizabeth
authors.initials: ME
authors.lastname: Sobhia
mesh_terms: D000110:Acetylcholinesterase / Q000378:metabolism; D000449:Aldehyde Reductase / Q000378:metabolism; D000465:Algorithms; D051546:Cyclooxygenase 2 / Q000378:metabolism; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D011506:Proteins / Q000037:antagonists & inhibitors* / Q000378:metabolism; D013329:Structure-Activity Relationship; D053778:Thiazolidines / Q000737:chemistry / Q000494:pharmacology*; D037021:Thyroid Hormone Receptors alpha / Q000378:metabolism
chemical_list: D011506:Proteins; D053778:Thiazolidines; D037021:Thyroid Hormone Receptors alpha; D000449:Aldehyde Reductase; D051546:Cyclooxygenase 2; D000110:Acetylcholinesterase
keywords: BindingDB; DRAR-CPI; PharmMapper; TarFisDock; vROCS