Capas

Journal of the Brazilian Chemical Society

Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues

Karine N. de Andrade, José Renato D. Fajardo, Caio A. Leal, José Walkimar M. Carneiro e Rodolfo G. Fiorot.

Acesse aqui

Organic Chemistry Frontiers

Going beyond structural effects: explicit solvation influence on the rotational isomerism of C-glycosylated flavonoids

Karine N. de Andrade, Lucas H. Martorano, Guilherme S. Correa, Fernando M. dos Santos, Jr, José Walkimar de M. Carneiro, Ana Carolina F. de Albuquerque, Anne Caroline C. Gomes e Rodolfo G. Fiorot

Acesse aqui

Publicações em revistas científicas

Exploring borderline S 1-S 2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride. (RSC Advances)

DE ANDRADE, KARINE NASCIMENTO ; PEIXOTO, BÁRBARA PEREIRA ; CARNEIRO, JOSÉ WALKIMAR DE MESQUITA ; FIOROT, RODOLFO GOETZE . Exploring borderline S 1-S 2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride. RSC Advances. 2024, v. 14, p. 4692-4701.

DOI: doi.org/10.1039/D4RA00066H

Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues. (Journal Of TheBrazilian Chemical Society)

DE ANDRADE, KARINE ; FAJARDO, JOSÉ RENATO ; LEAL, CAIO ; CARNEIRO, JOSÉ WALKIMAR ; FIOROT, RODOLFO . Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY. 2023, p. 755.

DOI: doi.org/10.21577/0103-5053.20230043

Green Approach for the Synthesis of Chalcogenyl- 2,3-dihydrobenzofuran Derivatives Through Allyl-phenols/ Naphthols and Their Potential as MAO-B Inhibitors. (Chemistry-An Asian Journal)

AZEVEDO, AMANDA R. ; CORDEIRO, PÂMELLA ; STRELOW, DIANER N. ; DE ANDRADE, KARINE N. ; NETO, MARCOS R. S. ; FIOROT, RODOLFO GOETZE ; BRÜNING, CÉSAR A. ; BRAGA, ANTONIO L. ; LIÃO, LUCIANO M. ; BORTOLATTO, CRISTIANI F. ; NETO, JOSÉ S. S. ; NASCIMENTO, VANESSA . Green Approach for the Synthesis of Chalcogenyl- 2,3-dihydrobenzofuran Derivatives Through Allyl-phenols/ Naphthols and Their Potential as MAO-B Inhibitors. Chemistry-An Asian Journal. 2023, p. e202300586.

DOI: 10.1002/asia.202300586

Going Beyond Structural Effects: Explicit Solvation Influence on the Rotational Isomerism of C-Glycosylated Flavonoids (Organic Chemistry Frontiers)

DE ANDRADE, KARINE NASCIMENTO ; MARTORANO, LUCAS HAIDAR ; CORREA, GUILHERME SOARES ; SANTOS, FERNANDO ; CARNEIRO, JOSE WALKIMAR DE M. ; DE ALBUQUERQUE, ANA CAROLINA FERREIRA ; GOMES, ANNE CAROLINE CANDIDO ; FIOROT, RODOLFO GOETZE . Going Beyond Structural Effects: Explicit Solvation Influence on the Rotational Isomerism of C-Glycosylated Flavonoids. Organic Chemistry Frontiers. 2023, v. 10, p. 5044-5054.

DOI: 10.1039/D3QO00882G

Enantioselective Povarov Reactions: An Update of a Powerful Catalytic Synthetic Methodology. (European Journal Of Organic Chemistry)

LEMOS, BÁRBARA C. ; VENTURINI FILHO, ECLAIR ; FIOROT, RODOLFO G. ; MEDICI, FABRIZIO ; GRECO, SANDRO J. ; BENAGLIA, MAURIZIO . Enantioselective Povarov Reactions: An Update of a Powerful Catalytic Synthetic Methodology. European Journal Of Organic Chemistry.2022, v. 2022, p. e202101171.

DOI: 10.1002/ejoc.202101171

Revisiting the structure of Heliannuol L: A computational approach. (Magnetic Resonance In Chemistry)

MARTORANO, LUCAS H. ; BRITO, JORDANA T. ; ALBUQUERQUE, ANA CAROLINA F. ; RIBEIRO, CARLOS MAGNO ROCHA ; FIOROT, RODOLFO GOETZE ; CARNEIRO, JOSÉ WALKIMAR DE MESQUITA ; COSTA, FABIO LUIZ PARANHOS ; VALVERDE, ALESSANDRA L. ; SANTOS JUNIOR, FERNANDO MARTINS . Revisiting the structure of Heliannuol L: A computational approach. MAGNETIC RESONANCE IN CHEMISTRY. 2022, v. 60, p. 434-441.

DOI: 10.1002/mrc.5230

Flavonoids and fractions from Saccharum officinarum L. juice: antinociceptive agents and molecular docking evaluations with µ-opioid receptor. (Natural Products Research)

GOMES, ANNE KATHERINE C. ; ALVES SOARES, MARIANA ; MIRANDA, ANA LUÍSA P. ; TRIBUTINO, JORGE LUIZ MENDONÇA ; GOETZE FIOROT, RODOLFO ; KUSTER, RICARDO MACHADO ; GOMES, ANNE CAROLINE C. ; SIMAS, NAOMI KATO . Flavonoids and fractions from Saccharum officinarum L. juice: antinociceptive agents and molecular docking evaluations with µ-opioid receptor. NATURAL PRODUCTS RESEARCH. 2022, v. 37, p. 592-597.

DOI: 10.1080/14786419.2022.2063854

Unveiling the photophysical properties of 3-acyl-6-amino-4-quinolones and their use as proton probe. (Dyes and Pigments)

COSTA, AMANDA R.P. ; DE ANDRADE, KARINE N. ; MOREIRA, MICAELI L.S. ; OLIVEIRA, VANESSA G. ; CARNEIRO, JOSÉ W.M. ; DA C. S. BOECHAT, FERNANDA ; DE SOUZA, MARIA C.B.V. ; FIOROT, RODOLFO G. ; TEIXEIRA, RODOLFO I. ; DE LUCAS, NANCI C. ; BATALHA, PEDRO N. . Unveiling the photophysical properties of 3-acyl-6-amino-4-quinolones and their use as proton probe. DYES AND PIGMENTS. 2022, v. 207, p. 110692.

DOI: 10.1016/j.dyepig.2022.110692

Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones. (Journal of Molecular Modeling)

DE LIMA LOPES ROCHA, PATRICK ; DOS SANTOS, FERNANDO MARTINS ; PINHEIRO, SÉRGIO ; FIOROT, RODOLFO GOETZE . Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones. JOURNAL OF MOLECULAR MODELING. 2022, v. 28, p. 369.

DOI: 10.1007/s00894-022-05361-y

Theoretical Investigation of Regiodivergent Addition of Anilines and Phenolates to p -Benzoquinone Ring. (ACS Omega)

DA SILVA, HAROLDO C. ; LEITE, TALITA O. C. ; RODRIGUES, SEARITHA C. ; DE CARVALHO, BEATRIZ L. C. ; MARTINS, MARIA TEREZA ; FIOROT, RODOLFO G. ; DIAS, FLAVIANA R. F. ; CAMPOS, VINÍCIUS R. ; FERREIRA, VITOR F. ; CUNHA, ANNA C. ; DE ALMEIDA, WAGNER B. . Theoretical Investigation of Regiodivergent Addition of Anilines and Phenolates to p -Benzoquinone Ring. ACS Omega. 2022, v. 7, p. 40241-40256.

DOI: 10.1021/acsomega.2c04607

Alkylamides from : antinociceptive effect and molecular docking with cannabinoid and TRPV1 receptors. (Natural Product Research)

YIEN, RAÍSSA M. KAO ; GOMES, ANNE CAROLINE C. ; GOETZE FIOROT, RODOLFO ; MIRANDA, ANA LUÍSA PALHARES ; NEVES, GILDA A. ; ANDRADE, BRENDA DA SILVA ; COSTA, FERNANDA N. ; TRIBUTINO, JORGE LUIZ MENDONÇA ; SIMAS, NAOMI KATO . Alkylamides from : antinociceptive effect and molecular docking with cannabinoid and TRPV1 receptors. NATURAL PRODUCT RESEARCH. 2022, v. 37, p. 3136-3144.

DOI:10.1080/14786419.2022.2142221

Green Synthesis of Spiro Compounds with Potential Anticancer Activity through Knoevenagel/Michael/Cyclization Multicomponent Domino Reactions Organocatalyzed by Ionic Liquid and Microwave-Assisted. (MOLECULES)

WESTPHAL, REGINA ; VENTURINI FILHO, ECLAIR ; LOUREIRO, LAIZA BRUZADELLE ; TORMENA, CLÁUDIO FRANCISCO ; PESSOA, CLAUDIA ; GUIMARÃES, CELINA DE JESUS ; MANSO, MARIANA PALMEIRA ; FIOROT, RODOLFO GOETZE ; CAMPOS, VINICIUS RANGEL ; RESENDE, JACKSON ANTÔNIO LAMOUNIER CAMARGOS ; MEDICI, FABRIZIO ; GRECO, SANDRO JOSÉ . Green Synthesis of Spiro Compounds with Potential Anticancer Activity through Knoevenagel/Michael/Cyclization Multicomponent Domino Reactions Organocatalyzed by Ionic Liquid and Microwave-Assisted. MOLECULES. 2022, v. 27, p. 8051.

DOI: 10.3390/molecules27228051

Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol. (Chemical Engineering Journal)

FURTADO, ISABELLE O. ; DOS SANTOS, THIAGO C. ; VASCONCELOS, LARISSA F. ; COSTA, LUCIANO T. ; FIOROT, RODOLFO G. ; RONCONI, CÉLIA M. ; WALKIMAR DE M. CARNEIRO, JOSÉ . Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol. CHEMICAL ENGINEERING JOURNAL. 2021, v. 408, p. 128002.

DOI: 10.1016/j.cej.2020.128002

Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights. (Organic Chemistry Frontiers)

LUIZ PARANHOS COSTA, FABIO ; DE ALBUQUERQUE, ANA CAROLINA FERREIRA ; FIOROT, RODOLFO GOETZE ; LIÃO, LUCIANO MORAIS ; MARTORANO, LUCAS HAIDAR ; VINGRE DA SILVA MOTA, GUNAR ; VALVERDE, ALESSANDRA LEDA ; CARNEIRO, JOSE WALKIMAR DE M. ; SANTOS, FERNANDO . Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights. Organic Chemistry Frontiers. 2021, v. 8, p. 2019-2058.

DOI: 10.1039/d1qo00034a

Study of the Chemical Structures of Helianuois G and H by Theoretical Calculations of 1 H NMR Chemical Shifts. (Revista Virtual de Química)

MARTORANO, LUCAS ; T. BRITO, JORDANA ; CAROLINA F. DE ALBUQUERQUE, ANA ; G. FIOROT, RODOLFO ; MAGNO R. RIBEIRO, CARLOS ; W. M. CARNEIRO, JOSÉ ; L. VALVERDE, ALESSANDRA ; M. SANTOS JUNIOR, FERNANDO . Study of the Chemical Structures of Helianuois G and H by Theoretical Calculations of 1 H NMR Chemical Shifts. REVISTA VIRTUAL DE QUÍMICA. 2021, v. 13, p. 1140-1146.

DOI: 10.21577/1984-6835.20210059

Synthetic enamine naphthoquinone derived from lawsone as cytotoxic agents assessed by in vitro and in silico evaluations. (Bioorganic & Medicinal Chemistry Letters)

LEMOS, BÁRBARA C. ; WESTPHAL, REGINA ; FILHO, ECLAIR VENTURINI ; FIOROT, RODOLFO G. ; CARNEIRO, JOSÉ WALKIMAR M. ; GOMES, ANNE CAROLINE C. ; GUIMARÃES, CELINA J. ; DE OLIVEIRA, FÁTIMA C.E. ; COSTA, PEDRO MIKAEL S. ; PESSOA, CLAUDIA ; GRECO, SANDRO J. . Synthetic enamine naphthoquinone derived from lawsone as cytotoxic agents assessed by in vitro and in silico evaluations. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS. 2021, v. 53, p. 128419.

DOI: 10.1016/j.bmcl.2021.128419

The mechanism for H2S scavenging by 1,3,5-hexahydrotriazines explored by DFT. (Tetrahedron)

FIOROT, RODOLFO G.; DE M. CARNEIRO, JOSÉ WALKIMAR . The mechanism for H2S scavenging by 1,3,5-hexahydrotriazines explored by DFT. TETRAHEDRON. 2020, v. 76, p. 131112.

DOI: 10.1016/j.tet.2020.131112

Unraveling the helianane family: a complementary quantum mechanical study. (New Journal of Chemistry)

MARTORANO, L. H. ; VALVERDE, A. L. ; RIBEIRO, C. M. R. ; ALBUQUERQUE, A. C. F. ; CARNEIRO, J. W. M. ; FIOROT, R. G. ; SANTOS JUNIOR, F. M. . Unraveling the helianane family: a complementary quantum mechanical study. New Journal of Chemistry. 2020, v. 44, p. 8055-8060.

DOI: 10.1039/D0NJ01396J

Absolute Configuration of (−)-Cubebin, a Classical Lignan with Pharmacological Potential, Defined by Means of Chiroptical Spectroscopy. (Journal of The Brazilian Chemical Society)

MACEDO, ARTHUR ; MARTORANO, LUCAS ; DE ALBUQUERQUE, ANA CAROLINA ; FIOROT, RODOLFO ; CARNEIRO, JOSÉ ; CAMPOS, VINICIUS ; VASCONCELOS, THATYANA ; VALVERDE, ALESSANDRA ; MOREIRA, DAVYSON ; DOS SANTOS JR., FERNANDO . Absolute Configuration of (−)-Cubebin, a Classical Lignan with Pharmacological Potential, Defined by Means of Chiroptical Spectroscopy. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY. 2020, p. 2030-2037.

DOI: 10.21577/0103-5053.20200103

2H-1,2,3-Triazole-chalcones as novel cytotoxic agents against prostate cancer. (Bioorganic & Medicinal Chemistry Letters)

PINHEIRO, SERGIO ; PESSÔA, JAQUELINE C. ; M. C. PINHEIRO, ERICK ; M. F. MURI, ESTELA ; VENTURINI FILHO, ECLAIR ; LOUREIRO, LAIZA B. ; CLARA R. FREITAS, MARIA ; M. D. SILVA JUNIOR, CARLOS ; FIOROT, RODOLFO G. ; WALKIMAR M. CARNEIRO, JOSÉ ; ROTAMIRO, KARINA M. ; R. A. GUIMARÃES, ANDERSON ; J. P. ROCHA-BRITO, KARIN ; GRECO, SANDRO J. . 2H-1,2,3-Triazole-chalcones as novel cytotoxic agents against prostate cancer. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS. 2020, v. 30, p. 127454.

DOI: 10.1016/j.bmcl.2020.127454

Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores. (Advances in Chemical Engineering and Science)

WESTPHAL, REGINA ; DE SOUZA PINA, JORGE WELTON ; FRANCO, JULIANA PANCERI ; RIBEIRO, JOSIMAR ; DELARMELINA, MAICON ; FIOROT, RODOLFO GOETZE ; DE MESQUITA CARNEIRO, JOSÉ WALKIMAR ; GRECO, SANDRO JOSÉ . Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores. ADVANCES IN CHEMICAL ENGINEERING AND SCIENCE. 2020, v. 10, p. 378-398.

DOI: 10.4236/aces.2020.104024

Alternative Non-Ionic Pathway for Uncatalyzed Prins Cyclization: DFT Approach. (Journal of the Brazilian Chemical Society)

FIOROT, RODOLFO; RAMBABU, GOTTIMUKKALA ; VIJAYAKUMAR, VIJAYAPARTHASARATHI ; KIRAN, YARRAGUDI ; CARNEIRO, JOSÉ . Alternative Non-Ionic Pathway for Uncatalyzed Prins Cyclization: DFT Approach. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY. 2019, v. 30, p. 1717-1727.

DOI: 10.21577/0103-5053.20190075

Synthesis, Molecular Modelling and Anticancer Activities of New Molecular Hybrids Containing 1,4-Naphthoquinone, 7-Chloroquinoline, 1,3,5-Triazine and Morpholine Cores as PI3K and AMPK Inhibitors in the Metastatic Melanoma Cells. (Journal of the Brazilian Chemical Society)

FIOROT, RODOLFO; WESTPHAL, REGINA ; LEMOS, BÁRBARA ; ROMAGNA, RODRIGO ; GONÇALVES, PAOLA ; FERNANDES, MARUSKA ; FERREIRA, CARMEN ; TARANTO, ALEX ; GRECO, SANDRO . Synthesis, Molecular Modelling and Anticancer Activities of New Molecular Hybrids Containing 1,4-Naphthoquinone, 7-Chloroquinoline, 1,3,5-Triazine and Morpholine Cores as PI3K and AMPK Inhibitors in the Metastatic Melanoma Cells. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY. 2019, v. 30, p. 1860-1873 molecular.

DOI: 10.21577/0103-5053.20190096

Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization. (Journal Of Molecular Modeling- ONLINE)

FIOROT, RODOLFO G.; VILHENA, FELIPE DE S. ; CARNEIRO, JOSÉ W. DE M. . Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization. JOURNAL OF MOLECULAR MODELING (ONLINE). 2019, v. 25, p. 306.

DOI: 10.1007/s00894-019-4162-9

Synthesis, in vitro Antifungal Activity and Molecular Modeling Studies of New Mannich Bases Derived from Lawsone. (Journal of the Brazilian Chemical Society- Impresso)

ALLOCHIO FILHO, JOÃO F. ; ROLDI, LARISSA L. ; DELARMELINA, MAICON ; FIOROT, RODOLFO G. ; ANDRADE, JESSICA T. ; ALEIXO, ÁLAN A. ; CARVALHO, RAFAELLA S. ; ARAÚJO, MARCELO G. F. ; FERREIRA, JAQUELINE M. S. ; TARANTO, ALEX G. ; ROMÃO, WANDERSON ; GRECO, SANDRO J. . Synthesis, in vitro Antifungal Activity and Molecular Modeling Studies of New Mannich Bases Derived from Lawsone. Journal of the Brazilian Chemical Society (Impresso). 2016, v. 27, p. 2127-2140.

DOI: 10.5935/0103-5053.20160104

First synthesis of aminonaphthoquinones derived from lawsone in a colloidal dispersion system created by a Brønsted acid-surfactant-combined catalyst in water: An environmentally friendly protocol. (Colloids and Interface Science Communications)

ALLOCHIO FILHO, JOÃO F. ; FIOROT, RODOLFO G. ; LACERDA, VALDEMAR ; DOS SANTOS, REGINALDO B. ; VANINI, GABRIELA ; ROMÃO, WANDERSON ; GRECO, SANDRO J. . First synthesis of aminonaphthoquinones derived from lawsone in a colloidal dispersion system created by a Brønsted acid-surfactant-combined catalyst in water: An environmentally friendly protocol. Colloids and Interface Science Communications. 2015, v. 4, p. 14-18.

DOI: 10.1016/j.colcom.2015.03.002

A simple and convenient method for synthesis of new aminonaphthoquinones derived from lawsone by catalytic multicomponent Mannich reaction. (TETRAHEDRON LETTERS)

FIOROT, RODOLFO G.; ALLOCHIO FILHO, JOÃO F. ; PEREIRA, THIERES M.C. ; LACERDA, VALDEMAR ; DOS SANTOS, REGINALDO B. ; ROMÃO, WANDERSON ; GRECO, SANDRO J. . A simple and convenient method for synthesis of new aminonaphthoquinones derived from lawsone by catalytic multicomponent Mannich reaction. TETRAHEDRON LETTERS. 2014, v. 55, p. 4373-4377.

DOI: 10.1016/j.tetlet.2014.06.031

Reação de Mannich: metodologia clássica na formação de ligação carbono-carbono. (ORBITAL: THE ELECTRONIC JOURNAL OF CHEMISTRY)

ALLOCHIO FILHO, J. F. ; FIOROT, R. G. ; DELARMELINA, M. ; LACERDA JR, V. ; SANTOS, R. B. ; Greco, S. J. . Reação de Mannich: metodologia clássica na formação de ligação carbono-carbono.. ORBITAL: THE ELECTRONIC JOURNAL OF CHEMISTRY. 2013, v. 5, p. 96-142.

Prins reaction: mechanism and recent synthetic applications. (ALDRICHIMICA ACTA)

Greco, S. J. ; FIOROT, R. G. ; LACERDA JR, V. ; SANTOS, R. B. . Prins reaction: mechanism and recent synthetic applications.. ALDRICHIMICA ACTA. 2013, v. 46, p. 59.