Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site

• Grant number: 08/02677-0
• Support Opportunities: Regular Research Grants
• Start date: June 01, 2010
• End date: July 31, 2012
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Sergio Emanuel Galembeck
• Grantee: Sergio Emanuel Galembeck
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• City of the host institution: Ribeirão Preto

Abstract

O projeto de pesquisa objetiva a análise das interações entre os aminoácidos do sítio inibitório da transcriptase reversa do vírus HIV-1 e alguns dos inibidores não nucleosídeos por métodos de análise da densidade eletrônica e de decomposição da energia. Devem ser abordadas os efeitos das pricipais mutações pontuais, a presença de mais de um aminoácido interagindo com um dado inibidor e o crescimento das cadeias de aminoácidos, além das alterações na tríade catalítica e nos aminoácidos do sítio ativo. (AU)

Scientific publications

(24)

(The scientific publications listed on this page originate from the Web of Science or SciELO databases. Their authors have cited FAPESP grant or fellowship project numbers awarded to Principal Investigators or Fellowship Recipients, whether or not they are among the authors. This information is collected automatically and retrieved directly from those bibliometric databases.)

GALEMBECK, SERGIO E.; ORENHA, RENATO P.; MADEIRA, RAFAEL M.; PEIXOTO, LETICIA B.; PARREIRA, RENATO L. T.. Through-Bond and Through-Space Interactions in [2,2]Cyclophanes. Journal of the Brazilian Chemical Society, v. 32, n. 7, p. 1447-1455, JUL 2021. (08/02677-0, 17/24856-2, 11/07623-8, 17/04856-8, 14/50265-3)

TEODORO, T. Q.; KOENIS, M. A. J.; RUGER, R.; GALEMBECK, S. E.; BUMA, W. J.; NICU, V. P.; VISSCHER, L.. Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism. Journal of Physical Chemistry A, v. 122, n. 49, p. 9435-9445, DEC 13 2018. (16/07787-4, 14/50265-3, 16/23165-3, 08/02677-0)

ORENHA, RENATO P.; CARAMORI, GIOVANNI F.; MISTURINI, ALECHANIA; GALEMBECK, SERGIO E.. Shedding light on the electronic structure of [Ru((6)-C16H16)(NH3)(3)](2+) complex: a computational insight. Journal of Molecular Modeling, v. 25, n. 1, JAN 2019. (15/15176-2, 11/20351-7, 08/02677-0)

MARTINS, DANILO EDUARDO; GALEMBECK, SERGIO E.. The nature of the N-O bond in amine oxides. International Journal of Quantum Chemistry, v. 124, n. 1, p. 16-pg., 2024-01-05. (08/02677-0, 17/04856-8, 14/50265-3)

ORENHA, RENATO P.; GREGORIO, LETICIA R. SAN; GALEMBECK, SERGIO E.. Computational study of the interaction between NO, NO+, and NO- with H2O. Journal of Molecular Modeling, v. 22, n. 11, NOV 2016. (15/15176-2, 11/20351-7, 14/50265-3, 08/02677-0)

ORENHA, RENATO PEREIRA; TFOUNI, ELIA; GALEMBECK, SERGIO EMANUEL. How does the total charge and isomerism influence the Ru-NO ammine complexes?. Physical Chemistry Chemical Physics, v. 20, n. 19, p. 13348-13356, MAY 21 2018. (11/20351-7, 08/02677-0, 15/15176-2, 06/53266-4, 14/50265-3)

OLIVIER, DANILO DA SILVA; ITO, AMANDO SIUITI; GALEMBECK, SERGIO EMANUEL. Microhydration effects on geometric properties and electronic absorption spectra of ortho-aminobenzoic acid. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 147, p. 328-333, AUG 5 2015. (08/02677-0)

ORENHA, RENATO P.; VESSECCHI, RICARDO; GALEMBECK, SERGIO E.. The influence of the negative hyperconjugation is relevant for the analysis of the pi-pi{*} conjugation with the mono-substitution and di-substitution of H2C= by O= and/or HN= in trans-buta-1,3-diene?. STRUCTURAL CHEMISTRY, v. 29, n. 3, p. 847-857, JUN 2018. (11/20351-7, 14/23604-1, 08/02677-0, 15/15176-2, 09/08712-4, 14/50265-3)

ORENHA, RENATO PEREIRA; SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ; GALEMBECK, SERGIO EMANUEL. How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?. Journal of Computational Chemistry, v. 38, n. 12, p. 883-891, MAY 2017. (15/15176-2, 14/23714-1, 10/18743-1, 11/20351-7, 08/02677-0)

TEODORO, T. Q.; KOENIS, M. A. J.; GALEMBECK, S. E.; NICU, V. P.; BUMA, W. J.; VISSCHER, L.. Frequency Range Selection Method for Vibrational Spectra. Journal of Physical Chemistry Letters, v. 9, n. 23, p. 6878-6882, DEC 6 2018. (16/07787-4, 14/50265-3, 16/23165-3, 08/02677-0)

PELEGRINI, M.; GALEMBECK, SERGIO E.. nderstanding the Fe-CO bond through the electronic structure of Fem+(CO)(6-n)L-n, m=2, 3, n=0-3, L = Cl-, Br-, H2O or NH. Journal of Molecular Modeling, v. 27, n. 5, MAY 2021. (17/04856-8, 08/02677-0, 14/50265-3, 12/50666-2)

ORENHA, RENATO P.; VESSECCHI, RICARDO; GALEMBECK, SERGIO E.. The influence of the negative hyperconjugation is relevant for the analysis of the pi-pi* conjugation with the mono-substitution and di-substitution of H2C= by O= and/or HN= in trans-buta-1,3-diene?. STRUCTURAL CHEMISTRY, v. 29, n. 3, p. 11-pg., 2018-06-01. (08/02677-0, 09/08712-4, 14/50265-3, 15/15176-2, 14/23604-1, 11/20351-7)

ORENHA, RENATO PEREIRA; SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ; GALEMBECK, SERGIO EMANUEL. How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?. Journal of Computational Chemistry, v. 38, n. 12, p. 9-pg., 2017-05-01. (08/02677-0, 10/18743-1, 15/15176-2, 14/23714-1, 11/20351-7)

GALEMBECK, SERGIO E.; CARAMORI, GIOVANNI F.; MISTURINI, ALECHANIA; GARCIA, LEONE C.; ORENHA, RENATO P.. Metal-Ligand Bonding Situation in Ruthenophanes Containing Multibridged Cyclophanes. Organometallics, v. 36, n. 18, p. 3465-3470, SEP 25 2017. (15/15176-2, 11/20351-7, 14/50265-3, 08/02677-0)

ORENHA, RENATO P.; GALEMBECK, SERGIO E.. How does the pH influences the Ru-NO coordination compounds?. International Journal of Quantum Chemistry, v. 119, n. 20, OCT 15 2019. (14/50265-3, 15/15176-2, 11/20351-7, 08/02677-0)

BRAIDA, BENOIT; GALEMBECK, SERGIO E.; HIBERTY, PHILIPPE C.. Ozone and Other 1,3-Dipoles: Toward a Quantitative Measure of Diradical Character. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 7, p. 3228-3235, JUL 2017. (08/02677-0, 14/50265-3)

DE LIMA BATISTA, ANA P.; DE OLIVEIRA-FILHO, ANTONIO G. S.; GALEMBECK, SERGIO E.. Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach. Physical Chemistry Chemical Physics, v. 19, n. 21, p. 13860-13867, JUN 7 2017. (15/22203-6, 15/11714-0, 08/02677-0, 14/50265-3)

DE LIMA BATISTA, ANA P.; DE OLIVEIRA-FILHO, ANTONIO G. S.; GALEMBECK, SERGIO E.. CO2 Sequestration by Triazolylidene-Derived N-Heterocyclic Olefins: A Computational Study. CHEMISTRYSELECT, v. 2, n. 17, p. 4648-4654, JUN 12 2017. (15/22203-6, 15/11714-0, 08/02677-0, 14/50265-3)

ORENHA, RENATO P.; ROCHA, MARCUS V. J.; POATER, JORDI; GALEMBECK, SERGIO E.; BICKELHAUPT, F. MATTHIAS. Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis. CHEMISTRYOPEN, v. 6, n. 3, p. 410-416, JUN 2017. (15/15176-2, 11/20351-7, 14/50265-3, 08/02677-0)

DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; GALEMBECK, SERGIO EMANUEL. Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO2 Capture, Activation, and Storage. ACS OMEGA, v. 2, n. 1, p. 299-307, JAN 2017. (15/22203-6, 15/11714-0, 08/02677-0, 14/50265-3)

ORENHA, RENATO PEREIRA; VESSECCHI, RICARDO; GALEMBECK, SERGIO E.. The resonance of cation and anion radicals with multiple conjugated bonds. STRUCTURAL CHEMISTRY, v. 26, n. 2, p. 365-373, APR 2015. (09/08712-4, 11/20351-7, 08/02677-0)

ORENHA, RENATO P.; GALEMBECK, SERGIO E.. Molecular Orbitals of NO, NO+, and NO-: A Computational Quantum Chemistry Experiment. Journal of Chemical Education, v. 91, n. 7, p. 1064-1069, JUL 2014. (09/08712-4, 11/20351-7, 08/02677-0)

GALEMBECK, SERGIO E.; BICKELHAUPT, F. MATTHIAS; GUERRA, CELIA FONSECA; GALEMBECK, EDUARDO. Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X. Journal of Molecular Modeling, v. 20, n. 7, JUL 2014. (08/02677-0)

PARREIRA, RENATO L. T.; CARAMORI, GIOVANNI F.; MORGON, NELSON H.; GALEMBECK, SERGIO E.. Hydrogen bond and the resonance effect on the formamide-water complexes. International Journal of Quantum Chemistry, v. 112, n. 5, p. 1401-1420, MAR 5 2012. (08/02677-0)