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Study of the interaction between drugs and human serum albumin (HSA) based on computer simulation, DFT and TDDFT, experiments of electronic circular dichroism, ECD, and determination of the bond formation constant

Grant number: 15/22338-9
Support type:Regular Research Grants
Duration: February 01, 2016 - January 31, 2018
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Aguinaldo Robinson de Souza
Grantee:Aguinaldo Robinson de Souza
Home Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
Assoc. researchers:Nelson Henrique Morgon ; Valdecir Farias Ximenes


In this research project we intend to study the interaction between drugs and the protein Human Serum Albumin (HSA) in the binding sites I and II. Drugs that we will study are: Azapropazone, 3-Indoxyl sulfate, 3.5, -Diiodosalicyclic acid, Diflunisal, Indomethacin, diazepam, Oxyphenbutazone, phenylbutazone, warfarin, Ibuprofen, 3-carboxy-4-methyl-5-propyl-2- -furanopropionico (CMPF), Dansyl-sarcosine, Dansyl-norvaline, Dansyl-Phenylalanine, Dansyl-Asparagine, and Arginine Dansyl-Dansyl-L-Glutamate. We will explore both the computer simulation approach as well the experimental one. In the aspect of computer simulation, the energy will be determined by the structural aspects of drug molecules in solution, for it we will use the PCM model, and compare the results with the properties determined experimentally. The experimental structural properties will be obtained through files of proteins, the Protein Data Bank (PDB), while the energy stability properties of complexes between drugs and HSA will be determined by the drug fluorescence quenching when the interior of the protein. It is also intended to propose the stereochemistry of the drugs when bound to HSA binding sites by comparing the circular dichroism results induced experimentally obtained experimentally, with the results obtained by calculation based on Time Dependent Density Functional Theory (TDDFT ). The exchange and correlation functional CAM-B3LYP and PBE0 and def2-TZVPP'D will be used. The values for the rotational force R, in the form of dipole velocity (Rvel) and excitation wavelengths will be determined for a set of excited states of the drugs. (AU)

Scientific publications (4)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DE SOUSA, IRAN DA LUZ; XIMENES, VALDECIR FARIAS; DE SOUZA, AGUINALDO ROBINSON; MORGON, NELSON HENRIQUE. Solvent-induced Stokes' shift in DCJTB: Experimental and theoretical results. Journal of Molecular Structure, v. 1192, p. 186-191, SEP 15 2019. Web of Science Citations: 0.
HOLANDA, BRUNO B. C.; ALARCON, RAFAEL T.; GAGLIERI, CAROLINE; DE SOUZA, AGUINALDO R.; CASTRO, RICARDO A. E.; ROSA, PAULO C. P.; TANGERINO, DEBORA J. A.; BANNACH, GILBERT. Thermal studies, degradation kinetic, equilibrium solubility, DFT, MIR, and XRPD analyses of a new cocrystal of gemfibrozil and isonicotinamide. JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, v. 136, n. 5, p. 2049-2062, JUN 2019. Web of Science Citations: 0.
XIMENES, VALDECIR FARIAS; MORGON, NELSON HENRIQUE; DE SOUZA, AGUINALDO ROBINSON. Solvent-dependent inversion of circular dichroism signal in naproxen: An unusual effect!. CHIRALITY, v. 30, n. 9, p. 1049-1053, SEP 2018. Web of Science Citations: 0.
VENTURINI, DIEGO; DE SOUZA, AGUINALDO ROBINSON; CARACELLI, IGNEZ; MORGON, NELSON HENRIQUE; DA SILVA-FILHO, LUIZ CARLOS; XIMENES, VALDECIR FARIAS. Induction of axial chirality in divanillin by interaction with bovine serum albumin. PLoS One, v. 12, n. 6 JUN 2 2017. Web of Science Citations: 5.

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