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Green synthesis and biological assessment of curcumin-based heterocycles via a microwave-ultrasonic-ultraviolet reactor: DFT, docking, and MD insights
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DOI：10.1016/j.molstruc.2026.146002.png)
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Abstract
En 中文
The use of Microwave and Ultrasonic irradiation, along with Ultraviolet light, in one apparatus called MUUR was successfully employed to synthesize a fast and low-cost method for creating heterocyclic compounds from cur-cumin. By reacting to curcumin intermediates with either hydrazine hydrate or thiourea through condensation, pyrazole and thiazine type derivatives were produced. FT-IR, 1H/13C NMR spectroscopy, and Mass Spectrometry confirmed the structure of the new pyrazole and thiazine-type compounds. DFT-TDDFT computational methods, using the B3LYP/6-311G(d,p) basis set, provided a comprehensive theoretical picture of the reaction pathways and electronic characteristics of the new pyrazole and thiazine derivatives, including global descriptors and Fukui analyses. Computer docking and 100 nS molecular dynamics simulations to study binding to known antioxidant (PDB: 1DGF), specific antibacterial (PDB: 2XCT, 3KRA), and biofouling (PDB: 5TZI) targets were consistent with physical findings that indicate all tested compounds bind to the aforementioned target proteins, with compound (10) exhibiting the best binding performance for all three types of target proteins. Biological tests of the newly created pyrazole and thiazine derivatives confirmed the computer-generated ranking, demonstrating powerful antioxidant, antibacterial, and anti-biofilm properties, highlighting compound (10 )'s potential as an attractive candidate for further development. As such, the MUUR is a viable, rapid, and ample solvent savings method to prepare biologically active curcumin-derived heterocycles, in addition to the strong experimental/theoretical correlation obtained throughout this work.
Keywords:
Microwave-ultrasonic-ultraviolet reactor
Green synthesis
Curcumin derivatives
DFT and docking
Antioxidant
Antimicrobial
Antibiofilm
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4.7
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3.5W
Citations:
6.6W
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