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      Electrochemical and theoretical evaluation of the interaction between dna and amodiaquine: evidence of the guanine adduct formation

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          Abstract

          The electrochemical behavior of the interaction of amodiaquine with DNA on a carbon paste electrode was studied using voltametric techniques. In an acid medium, an electroactive adduct is formed when amodiaquine interacts with DNA. The anodic peak is dependent on pH, scan rate and the concentration of the pharmaceutical. Adduct formation is irreversible in nature, and preferentially occurs by interaction of the amodiaquine with the guanine group. Theoretical calculations for optimization of geometry, and DFT analyses and on the electrostatic potential map (EPM), were used in the investigation of adduct formation between amodiaquine and DNA.

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          Resonating valence bond wave function with molecular orbitals: Application to first-row molecules

          M Marchi, S. Sorella, M Casula … (2009)
          We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The method uses a constrained variational optimization, based on an expansion of the geminal in terms of molecular orbitals. It is shown that the most relevant non-dynamical correlations are correctly reproduced once an appropriate number \(n\) of molecular orbitals is considered. The value of \(n\) is determined by requiring that, in the atomization limit, the atoms are described by Hartree-Fock Slater determinants with Jastrow correlations. The energetics, as well as other physical and chemical properties, are then given by an efficient variational approach based on standard quantum Monte Carlo techniques. We test this method on a set of homonuclear (Be2, B2, C2, N2, O2, and F2) and heteronuclear (LiF, and CN) dimers for which strong non-dynamical correlations and/or weak van der Waals interactions are present.
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            Puckering Free Energy of Pyranoses: an NMR and Metadynamics--Umbrella Sampling Investigation

            Marcello Sega, Francesco Pederiva, Graziano Guella … (2010)
            We present the results of a combined metadynamics--umbrella sampling investigation of the puckered conformers of pyranoses described using the gromos 45a4 force field. The free energy landscape of Cremer--Pople puckering coordinates has been calculated for the whole series of alpha and beta aldohexoses, showing that the current force field parameters fail in reproducing proper puckering free energy differences between chair conformers. We suggest a modification to the gromos 45a4 parameter set which improves considerably the agreement of simulation results with theoretical and experimental estimates of puckering free energies. We also report on the experimental measurement of altrose conformers populations by means of NMR spectroscopy, which show good agreement with the predictions of current theoretical models.
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              J. Chem. Phys.

              A. D BECKE, A. Becke, A.D. Becke … (1993)
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                Author and article information

                Contributors
                Maria Lara P. M. Arguelho: Role: ND
                José do Patrocínio H. Alves: Role: ND
                Nelson R. Stradiotto: Role: ND
                Valdemar Lacerda Júnior: Role: ND
                José Maria Pires: Role: ND
                Adilson Beatriz: Role: ND
                Journal
                Journal ID (publisher): qn
                Title: Química Nova
                Abbreviated Title: Quím. Nova
                Publisher: Sociedade Brasileira de Química (São Paulo )
                ISSN: 1678-7064
                Publication date (Print): 2010
                Volume: 33
                Issue: 6
                Pages: 1291-1296
                Affiliations
                [1 ] Universidade Federal de Sergipe Brazil
                [2 ] Universidade Estadual Paulista Brazil
                [3 ] Universidade Federal do Espírito Santo Brazil
                [4 ] Universidade Federal de Mato Grosso do Sul Brazil
                Article
                Publisher ID: S0100-40422010000600014
                DOI: 10.1590/S0100-40422010000600014
                SO-VID: 01fdb7a8-9e84-493d-943d-aa025927a943
                License:

                http://creativecommons.org/licenses/by/4.0/

                History
                Product

                SciELO Brazil

                Self URI (journal page): http://www.scielo.br/scielo.php?script=sci_serial&pid=0100-4042&lng=en
                Categories
                Subject: CHEMISTRY, MULTIDISCIPLINARY

                ScienceOpen disciplines: General chemistry
                Keywords: amodiaquine,guanine,adduct
                Data availability:
                ScienceOpen disciplines: General chemistry
                Keywords: amodiaquine, guanine, adduct

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