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.
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11030_2015_9578_MOESM4_ESM.doc
Fig. (S4). Multiple sequence alignment of proteins 2H77, 3DCT, and 3K8S using ClustalX. The active-site residues are represented in box (doc 258 KB)
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Fig. (S7). Structures of core moieties present in (a) Thiazole series and (b) Benzothiazole series of compounds (doc 320 KB)
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Iyer, P., Bolla, J., Kumar, V. et al. In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one. Mol Divers 19, 855–870 (2015). https://doi.org/10.1007/s11030-015-9578-2
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DOI: https://doi.org/10.1007/s11030-015-9578-2