Characterization of metal complexes with medicinal applications: a spectroscopy and a quantum chemical investigation

• Grant number: 12/19175-2
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: February 01, 2013
• End date: January 31, 2015
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Inorganic Chemistry
• Principal Investigator: Victor Marcelo Deflon
• Grantee: Rommel Bezerra Viana
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

One of the big challenges in inorganic medicinal chemistry is to obtain more specific drugs and with high activities to different diseases. In this aspect, the calculated properties with the use of computational quantum chemistry can lead to the design of new candidate drugs, avoiding the experimental massive costs. In this way, the quantum chemical methods can provide an important contribution not only to the interpretation of experimental data, but also for the prediction of electronic properties that are difficult to be measured, and mainly in the description of properties that can not be obtained in experimental conditions. Computational/experimental studies will offer a deep knowledge of a series of processes and properties, and will open the way to the rational design of metal complexes with a more efficient action against diseases, or even in the comprehension of the substituent effect on the structure-activity relationship of the compounds activities. Therefore, this project has the objective to advance in the understanding of the following aspects: (i) evaluation of the reactivity of some complexes by the elucidation of hydrolysis mechanism, which is one of the main reactions in the drug metabolism; (ii) characterization of molecular properties and electronic excitation mechanism of complexes with pharmacological activity; (iii) and use quantum chemical methods to explain the fragmentation mechanism of metal complexes in a mass spectrometer.

Scientific publications

(11)

(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)

PESCI, RAFAELA B. P.; DE SOUZA, ELISEU J.; NIQUET, ELKE; NASCIMENTO, OTACIRO R.; VIANA, ROMMEL B.; DEFLON, VICTOR M.. Supramolecular structures in oxovanadium(IV) compounds with pyrid-2-one and pyrid-4-one ligands. Journal of Molecular Structure, v. 1194, p. 104-111, OCT 15 2019. (12/19175-2, 09/54011-8)

DENIS, ALINE B.; DIAGONE, CRISTINA A.; PLEPIS, ANA M. G.; VIANA, ROMMEL B.. The effect of the polymerization initiator and light source on the elution of residual Bis-GMA and TEGDMA monomers: A study using liquid chromatography with UV detection. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 151, p. 908-915, DEC 5 2015. (12/19175-2)

VIANA, ROMMEL B.; DA SILVA, ALBERICO B. F.. Electronic properties of the AsCO, AsSiO and AsGeO radicals: Linear or cyclic?. Polyhedron, v. 89, p. 160-167, MAR 29 2015. (12/19175-2)

BORGES, ROSIVALDO S.; BATISTA, JR., JOAO; VIANA, ROMMEL B.; BAETAS, ANA C.; ORESTES, EDNILSOM; ANDRADE, MARCIENI A.; HONORIO, KATHIA M.; DA SILVA, ALBERICO B. F.. Understanding the Molecular Aspects of Tetrahydrocannabinol and Cannabidiol as Antioxidants. Molecules, v. 18, n. 10, p. 12663-12674, OCT 2013. (12/19175-2)

VIANA, ROMMEL B.; DA SILVA, ALBERICO B. F.. Interaction between PH3 and small water clusters: Understanding the electronic and spectroscopic properties. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1059, p. 35-44, MAY 1 2015. (12/19175-2)

VIANA, ROMMEL B.; DA SILVA, ALBERICO B. F.. The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties. Journal of Molecular Modeling, v. 20, n. 8, AUG 2014. (12/19175-2)

VIANA, ROMMEL B.; DE SOUZA, AGUINALDO R.; LIMA-NETO, BENEDITO S.; DA SILVA, ALBERICO B. F.. On the stability of the RuCl2(triphenylphosphine)(2)(amine) complexes: Ligand substituent effects of cyclic and acyclic amines. Polyhedron, v. 81, p. 661-667, OCT 15 2014. (12/19175-2)

VIANA, ROMMEL B.; GUIMARAES, AMANDA R.; DE SOUZA, AGUINALDO R.; DA SILVA, ALBERICO B. F.. Molecular properties of the PCO radical: heat of formation and the isomerization pathways. Journal of Molecular Modeling, v. 20, n. 2, FEB 2014. (12/19175-2)

BUCK, SUELEN T. G.; BETTANIN, FERNANDA; ORESTES, EDNILSON; HOMEM-DE-MELLO, PAULA; IMASATO, HIDETAKE; VIANA, ROMMEL B.; PERUSSI, JANICE R.; DA SILVA, ALBERICO B. F.. Photodynamic Efficiency of Xanthene Dyes and Their Phototoxicity against a Carcinoma Cell Line: A Computational and Experimental Study. JOURNAL OF CHEMISTRY, 2017. (12/19175-2, 11/09979-4, 10/19790-3)

BUCK, SUELEN T. G.; BETTANIN, FERNANDA; ORESTES, EDNILSON; HOMEM-DE-MELLO, PAULA; IMASATO, HIDETAKE; VIANA, ROMMEL B.; PERUSSI, JANICE R.; DA SILVA, ALBERICO B. F.. Photodynamic Efficiency of Xanthene Dyes and Their Phototoxicity against a Carcinoma Cell Line: A Computational and Experimental Study. JOURNAL OF CHEMISTRY, v. 2017, p. 9-pg., 2017-01-01. (11/09979-4, 10/19790-3, 12/19175-2)

FERNANDES, ANDRE G. DE A.; VIANA, ROMMEL B.; MORENO-FUQUEN, RODOLFO; GATTO, CLAUDIA C.; LANG, ERNESTO S.; MODOLO, MARCEL Z.; SILVA, AMANDHA K.; LEMOS, SEBASTIAO S.; HAGENBACH, ADELHEID; ABRAM, ULRICH; et al. xorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyse. Journal of Molecular Structure, v. 1250, n. 3, FEB 15 2022. (12/19175-2, 13/14957-5, 09/54011-8)