Invitro cytotoxicity and DNA interaction studies of nickel(II) mefenamato compounds with substituted α-diimines

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dc.contributor.authorVernekar, Beena K.
dc.contributor.authorHarmalkar, Nikita N.
dc.contributor.authorGaonkar, Sanket K.
dc.contributor.authorBarretto, Delicia A.
dc.contributor.authorMaliwal, Deepika
dc.contributor.authorPissurlenkar, Raghuvir R.
dc.contributor.authorBhowmik, Pradip K.
dc.contributor.authorDhuri, Sunder N.
dc.date.accessioned2025-02-17T08:04:34Z
dc.date.available2025-02-17T08:04:34Z
dc.date.issued2025
dc.description.abstractTwo bioactive nickel(II) compounds of mefenamic acid (Hmef) with substituted α-diimines as co-ligands have been characterised using various spectroscopic methods and evaluated for cytotoxicity, DNA interaction and antioxidant studies, molecular docking and dynamics studies. Single crystal structures of [Ni(Mef-O)2(etobpy)(H2O)] 1 and [Ni(Mef-O)2(dmbpy)(H2O)(DMF)] 2, (etobpy = 4,4′-diethoxy 2,2′-bipyridine, dbmbpy = 4,4′-dimethyl-2,2′-bipyridine and DMF = N, N′-dimethylformamide) have been determined using single crystal X-ray diffraction technique. The mefenamato ligand adopts two types of coordination modes (mono- and bidentate) in 1, while in compound 2 both mef ligands display monodentate behaviour. The Ni(II) ion in both compounds shows a distorted octahedral geometry binding to two N and four O atoms. The cytotoxicity results revealed the activity of 1 and 2 against cancerous HepG2 in a dose-dependent manner. % DPPH free radical scavenging activity of 1 and 2 when performed, they exhibited IC50 values of 17.02±0.85 μM and 19.89±0.73 μM respectively, depicting their antioxidant nature. DNA binding properties of 1 and 2 were assessed by UV absorption spectroscopy, which suggested an intercalating binding between the complexes and the DNA. Both complexes act as potential agents towards DNA cleavage with the dose-dependent rise of Form II and III DNA. Further, Their interactions with DNA were studied using molecular docking and molecular dynamics simulations. Both 1 and 2 are intercalating in the major groove of DNA fragment, destabilizing the double helix strand during simulation, proving as potential candidates for cytotoxicity.
dc.identifier.citationJournal of Molecular Structure Volume. 1332; 2025; 141694 pp.
dc.identifier.issn0022-2860
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2025.141694
dc.identifier.urihttp://khandolacollege.ndl.gov.in/handle/123456789/146
dc.language.isoen
dc.publisherElsevier
dc.subjectNATURAL SCIENCES::Chemistry
dc.titleInvitro cytotoxicity and DNA interaction studies of nickel(II) mefenamato compounds with substituted α-diimines
dc.typeArticle
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