Molecular Diversity

, Volume 19, Issue 4, pp 855–870 | Cite as

In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one

  • Poornima Iyer
  • Jahnavi Bolla
  • Vivek Kumar
  • Manjinder Singh Gill
  • M. Elizabeth Sobhia
Full-Length Paper


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.


BindingDB DRAR-CPI PharmMapper TarFisDock  vROCS 

Supplementary material

11030_2015_9578_MOESM1_ESM.tif (48 kb)
Fig. (S1). Slanted cladogram of the aligned protein sequences (TIFF 48 KB)
11030_2015_9578_MOESM2_ESM.tif (138 kb)
Fig. (S2). Top Hits from Specs Database Screening along with their Tanimoto Combo values* (TIFF 138 KB)
11030_2015_9578_MOESM3_ESM.tif (1.3 mb)
Fig. (S3). Superposition of ligand from 2FPT (gray) on the query green) (TIFF 1,376 KB)
11030_2015_9578_MOESM4_ESM.doc (258 kb)
Fig. (S4). Multiple sequence alignment of proteins 2H77, 3DCT, and 3K8S using ClustalX. The active-site residues are represented in box (doc 258 KB)
11030_2015_9578_MOESM5_ESM.doc (100 kb)
Fig. (S5). Thiazole Series of Compounds (doc 100 KB)
11030_2015_9578_MOESM6_ESM.doc (56 kb)
Fig. (S6). Benzothiazole Series of Compounds (doc 56 KB)
11030_2015_9578_MOESM7_ESM.doc (320 kb)
Fig. (S7). Structures of core moieties present in (a) Thiazole series and (b) Benzothiazole series of compounds (doc 320 KB)
11030_2015_9578_MOESM8_ESM.doc (36 kb)
Table S1. Targets from TarFisDock (doc 37 KB)
11030_2015_9578_MOESM9_ESM.doc (37 kb)
Table S2. Targets from DRAR-CPI (doc 37 KB)
11030_2015_9578_MOESM10_ESM.doc (42 kb)
Table S3. Targets from PharmMapper (doc 42 KB)
11030_2015_9578_MOESM11_ESM.doc (40 kb)
Table S4. Targets selected from different servers based on druggability (doc 40 KB)


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Copyright information

© Springer International Publishing Switzerland 2015

Authors and Affiliations

  • Poornima Iyer
    • 1
  • Jahnavi Bolla
    • 1
  • Vivek Kumar
    • 1
  • Manjinder Singh Gill
    • 2
  • M. Elizabeth Sobhia
    • 1
  1. 1.Department of PharmacoinformaticsNational Institute of Pharmaceutical Education and ResearchMohaliIndia
  2. 2.Department of Pharmaceutical Technology – Process ChemistryNational Institute of Pharmaceutical Education and ResearchMohaliIndia

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