Faculty Publications

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Author: search.filters.author.Nityananda Shetty, A.N.Subject: search.filters.subject.density functional theory

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    Design and: In vitro biological evaluation of substituted chalcones synthesized from nitrogen mustards as potent microtubule targeted anticancer agents
    (Royal Society of Chemistry, 2017) Sabina, X.J.; Karthikeyan, J.; Velmurugan, G.; Muthu Tamizh, M.M.; Nityananda Shetty, A.N.
    A new series of p-[N,N-bis(2-chloroethyl)amino]benzaldehyde substituted chalcone derivatives were designed and synthesized, and their structures were characterized by spectroscopic techniques and single crystal XRD studies. Compounds 3a-f crystallized in the triclinic system with a centrosymmetric space group P1, except for crystal 3c which crystallized in the monoclinic crystal system with a centrosymmetric space group P21/c. Molecular docking studies were utilized to reveal the binding mode of the derivatives to identify new tubulin inhibitors. Density functional theory calculations were performed to understand the structural and electronic properties of these chalcones. The DFT results show that the HOMOs of all the chalcones lie in the range of -5.65 to -6.17 eV and the LUMOs in the range of -2.01 to -3.21 eV. The experimental results are well supported by the theoretical structural analysis. The biological activity of these compounds showed high potency of growth inhibitory effects with sub-micromolar IC50 values ranging from 0.089 to 0.200 ?M against A549 and HepG2 cancer cell lines. Furthermore, these compounds exhibited a strong inhibitory effect on tubulin polymerization. 3e showed the highest mean activity against both the cancer cells and in tubulin inhibition. This correlated well with the theoretical results from the pharmacophore binding model. Hence, these six compounds, particularly 3e, could be considered as potential leads in the development of new anticancer agents. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017.
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    Colorimetric chemosensors for the selective detection of arsenite over arsenate anions in aqueous medium: Application in environmental water samples and DFT studies
    (Elsevier B.V., 2023) K, K.; Nityananda Shetty, A.N.; Trivedi, D.R.
    Novel organic receptors N3R1- N3R3 were developed for the selective colorimetric recognition of arsenite ions in the organo-aqueous media. In the 50% aq. acetonitrile media and 70% aq. DMSO media, receptors N3R2 and N3R3 showed specific sensitivity and selectivity towards arsenite anions over arsenate anions. Receptor N3R1 showed discriminating recognition of arsenite in the 40% aq. DMSO medium. All three receptors formed a 1:1 complex with arsenite and stable for a pH range of 6–12. The receptors N3R2 and N3R3 achieved a detection limit of 0.008 ppm (8 ppb) and 0.0246 ppm, respectively, for arsenite. Initial hydrogen bonding on binding with the arsenite followed by the deprotonation mechanism was well supported by the UV–Vis titration, 1H- NMR titration, electrochemical studies, and the DFT studies. Colorimetric test strips were fabricated using N3R1- N3R3 for the on-site detection of arsenite anion. The receptors are also employed for sensing arsenite ions in various environmental water samples with high accuracy. © 2023 Elsevier B.V.
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    Selective chromogenic nanomolar level sensing of arsenite anions in food samples using dual binding site probes
    (Elsevier Ltd, 2025) K, K.; Nityananda Shetty, A.N.; Trivedi, D.R.
    In the present study, two chromogenic probes, N7R2 and N7R3, each containing two binding sites, were designed and synthesized for the selective detection of arsenite in DMSO/H2O (1:1, v/v). The probes exhibited stability across a pH range spanning from 5 to 12. The lower detection limits of 2.01 ppb (18.86 nM) for N7R2 and 1.79 ppb (16.75 nM) for N7R3, which are much lower than the WHO recommended permissible limit of arsenite, confirmed the superior efficiency of the probes in detecting arsenite. The detection mechanism for arsenite was proposed through UV and 1H NMR titrations, electrochemical studies, and DFT calculations. Practical applications were demonstrated through the fabrication of test strips and molecular logic gates. The probes efficiently recognized arsenite in real water, honey, milk samples, and fruit/vegetable juices. Both N7R2 and N7R3 exhibited excellent recovery rates in the analysis of food samples, demonstrating the probes' usefulness in real sample analysis. © 2024