Browsing by Author "Maliwal, Deepika"

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    Ibuprofenato cobalt complexes: Structural insights, DNA interaction studies, and biological evaluation.
    (Elsevier, 2025) Vernekar, Beena K.; Breckell, Jaxon R.; Butcher, Raymond J.; Maliwal, Deepika; Pissurlenkar, Raghuvir R. S.; Gaonkar, Sanket K.; Barretto, Delicia A.; Sattarker, Saurav D.; Richardson, Christopher
    Two new cobalt complexes with the nonsteroidal anti-inflammatory drug Ibuprofen (IbuH) and N-donor co-ligands, 2,2-dipyridylamine (dipyam) and 1,10-phenanthroline (o-phen), were synthesised. The complexes were characterised by spectroscopic techniques and thermal analysis, and the crystal structures of [Co(Ibu)2(dipyam)]·H2O (IBU1) and [Co(Ibu)2(o-phen)(H2O)]·½H2O (IBU2) were determined by single-crystal X-ray crystallography. IBU2 exhibited better antibacterial activity, with Minimum Inhibitory Concentration (MIC) values ranging from 20 to 40 μM, compared to IBU1. The metal complexes also showed antioxidant activity with IC50 values of 39.71±0.86 and 37.43±0.91 μM for IBU1 and IBU2, respectively. We also found that IBU1 and IBU2 exhibited DNA binding and DNA cleavage efficacy. The ibuprofenato metal complexes showed promising anticancer activity against MCF-7 breast cancer cells with IC50 values of 88.5±0.06 μM and 111.1±0.02 μM for IBU1 and IBU2, respectively, compared to higher IC50 values against normal L929 cell lines. Interactions of the complexes with the binding site of the Estrogen Receptor alpha (ER-α) were evaluated using molecular docking and molecular dynamics simulations, providing a deeper structural understanding of the efficacies of these metallodrugs.
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    Invitro cytotoxicity and DNA interaction studies of nickel(II) mefenamato compounds with substituted α-diimines
    (Elsevier, 2025) Vernekar, Beena K.; Harmalkar, Nikita N.; Gaonkar, Sanket K.; Barretto, Delicia A.; Maliwal, Deepika; Pissurlenkar, Raghuvir R.; Bhowmik, Pradip K.; Dhuri, Sunder N.
    Two 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.