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Density Functional Theory-Guided Photo-Triggered Anticancer Activity of Curcumin-Based Zinc(II) Complexes

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dc.contributor.authorKushwaha, Rajesh
dc.contributor.authorSingh, Virendra
dc.contributor.authorPeters, Silda
dc.contributor.authorYadav, Ashish K.
dc.contributor.authorDolui, Dependu
dc.contributor.authorSaha, Sukanta
dc.contributor.authorSarkar, Sujit
dc.contributor.authorDutta, Arnab
dc.contributor.authorKoch, Biplob
dc.contributor.authorSadhukhan, Tumpa
dc.contributor.authorBanerjee, Samya
dc.date.accessioned2025-01-28T09:27:07Z
dc.date.available2025-01-28T09:27:07Z
dc.date.issued2023
dc.description.abstractPhotodynamic therapy (PDT) has evolved as a new therapeutic modality for cancer treatment with fewer side effects and drug resistance. Curcumin exhibits PDT activity, but its low bioavailability restricts its clinical application. Here, the bioavailability of curcumin was increased by its complex formation with the Zn(II) center. For a structure-activity relationship study, Zn(II)-based complexes (1-3) comprising N^N-based ligands (2,2?-bipyridine in 1 and 2 or 1,10-phenanthroline in 3) and O^O-based ligands (acetylacetone in 1, monoanionic curcumin in 2 and 3) were synthesized and thoroughly characterized. The X-ray structure of the control complex, 1, indicated a square pyramidal shape of the molecules. Photophysical and TD-DFT studies indicated the potential of 2 and 3 as good visible light type-II photosensitizers for PDT. Guided by the TD-DFT studies, the low-energy visible light-triggered singlet oxygen (1O2) generation efficacy of 2 and 3 was explored in solution and in cancer cells. As predicted by the TD-DFT calculations, these complexes produced 1O2 efficiently in the cytosol of MCF-7 cancer cells and ultimately displayed excellent apoptotic anticancer activity in the presence of light. Moreover, the molecular docking investigation showed that complexes 2 and 3 have very good binding affinities with caspase-9 and p-53 proteins and could activate them for cellular apoptosis. Further molecular dynamics simulations confirmed the stability of 3 in the caspase-9 protein binding site. � 2023 American Chemical Society.
dc.identifier.doihttps://doi.org/10.1021/acs.jpcb.3c02382
dc.identifier.issn15206106
dc.identifier.urihttps://dl.bhu.ac.in/ir/handle/123456789/21151
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.titleDensity Functional Theory-Guided Photo-Triggered Anticancer Activity of Curcumin-Based Zinc(II) Complexes
dc.typeArticle
dspace.entity.typePublication
journal.titleJournal of Physical Chemistry B
journalvolume.identifier.volume127

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2023