Design, Synthesis, QSAR studies, and Molecular Modeling of Some Novel Bis Methyl 2-[3-(benzo[d]thiazol-2-yl)-2-terephthaloyl-bis-4-oxo-thiazoli-din-5-ylidene]acetates and Screening of their Antioxidant and Enzyme In-hibition Properties

Title:Design, Synthesis, QSAR studies, and Molecular Modeling of Some Novel Bis Methyl 2-[3-(benzo[d]thiazol-2-yl)-2-terephthaloyl-bis-4-oxo-thiazoli-din-5-ylidene]acetates and Screening of their Antioxidant and Enzyme In-hibition Properties

Volume: 21

Author(s): Muhammad Naseem, Hummera Rafique*, Muhammad Tayyab, Aamer Saeed and Amara Mumtaz

Affiliation:

• Department of Chemistry, University of Gujrat, Gujrat-50700, Pakistan

Keywords: Bis-benzothiazolyl thioureas, Thiazolidinones, Antioxidant activities, Enzyme Inhibition, Molecular Docking, QSAR studies.Bis-benzothiazolyl thioureas, QSAR studies

Abstract: Introduction: Benzothiazolamine-based bisthiourea precursors were prepared in good yields. These bisthiourea derivatives were cyclized into symmetrical Bis Methyl 2-[3-(benzothia-zol-2-yl)-2-terephthaloyl-bis-4-oxo-thiazolidin-5-ylidene]acetates, by their condensation with (DMAD) dimethyl but-2-meditate in the presence of dry methanol.

Methods: All these compounds were evaluated for their biological applications. Antioxidant activ-ities were performed by adopting a DPPH radical assay, and an in vitro enzyme inhibition assay was performed to investigate their enzyme inhibitory potential against butyrylcholinesterase (BChE) and acetylcholinesterase (AChE).

Results: Molecular modeling and QSAR studies were performed to monitor the binding propensity of imidathiazolidinone derivatives with enzymes and DNA. Also, electronic and steric descriptors were calculated to determine the effect of structure on the activity of imidathiazolidinone deriva-tives.

Conclusion: The characterization of all the synthesized compounds was done by their physical data, FT-IR, NMR and elemental analysis.

Cite this article as:

Naseem Muhammad, Rafique Hummera*, Tayyab Muhammad, Saeed Aamer and Mumtaz Amara, Design, Synthesis, QSAR studies, and Molecular Modeling of Some Novel Bis Methyl 2-[3-(benzo[d]thiazol-2-yl)-2-terephthaloyl-bis-4-oxo-thiazoli-din-5-ylidene]acetates and Screening of their Antioxidant and Enzyme In-hibition Properties, Current Organic Synthesis 2024; 21 () . https://dx.doi.org/10.2174/1570179421666230905094559