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Artigo de periodico
Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations (2026)
Macêdo, Roberta R.; Miranda, Victor M ; Costa, Tássia S. R. da ; Teixeira, Renata M.S.; Silva, Samuel de Souza e; Machado, Antônio E. H. ; Oliveira, Guedmiller Souza de ; Araujo, Diesley Martins da Silva ; Deflon, Victor Marcelo ; Maia, Pedro Ivo da Silva ; Yoneyama, Kelly A.G.; Von Poelhsitz, Gustavo
Source: Journal of Molecular Structure. Unidade: IQSC
Subjects: RUTÊNIO, ANTIPARASITÁRIOS, ESTRUTURA ELETRÔNICA
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MACÊDO, Roberta R. et al. Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations. Journal of Molecular Structure, 2026Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2025.144215. Acesso em: 13 dez. 2025.
APA
Macêdo, R. R., Miranda, V. M., Costa, T. S. R. da, Teixeira, R. M. S., Silva, S. de S. e, Machado, A. E. H., et al. (2026). Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations. Journal of Molecular Structure. doi:10.1016/j.molstruc.2025.144215
NLM
Macêdo RR, Miranda VM, Costa TSR da, Teixeira RMS, Silva S de S e, Machado AEH, Oliveira GS de, Araujo DM da S, Deflon VM, Maia PI da S, Yoneyama KAG, Von Poelhsitz G. Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations [Internet]. Journal of Molecular Structure. 2026 ;[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2025.144215
Vancouver
Macêdo RR, Miranda VM, Costa TSR da, Teixeira RMS, Silva S de S e, Machado AEH, Oliveira GS de, Araujo DM da S, Deflon VM, Maia PI da S, Yoneyama KAG, Von Poelhsitz G. Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations [Internet]. Journal of Molecular Structure. 2026 ;[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2025.144215
Artigo de periodico
Quercetin analogues of kojic acid as strong antioxidant derivatives: Theoretical insights (2025)
Lobato, Cleison C.; Sousa, Daniel da Silva de ; Cardoso, Anne G.B.; Vale, Joyce K.L.; Aguiar, Cristiane P.O. de; Silva, Alberico Borges Ferreira da ; Borges, Rosivaldo S.
Source: Journal of Molecular Structure. Unidade: IQSC
Subjects: ANTIOXIDANTES, FLAVONOIDES
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LOBATO, Cleison C. et al. Quercetin analogues of kojic acid as strong antioxidant derivatives: Theoretical insights. Journal of Molecular Structure, v. 1322, p. 140480, 2025Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2024.140480. Acesso em: 13 dez. 2025.
APA
Lobato, C. C., Sousa, D. da S. de, Cardoso, A. G. B., Vale, J. K. L., Aguiar, C. P. O. de, Silva, A. B. F. da, & Borges, R. S. (2025). Quercetin analogues of kojic acid as strong antioxidant derivatives: Theoretical insights. Journal of Molecular Structure, 1322, 140480. doi:10.1016/j.molstruc.2024.140480
NLM
Lobato CC, Sousa D da S de, Cardoso AGB, Vale JKL, Aguiar CPO de, Silva ABF da, Borges RS. Quercetin analogues of kojic acid as strong antioxidant derivatives: Theoretical insights [Internet]. Journal of Molecular Structure. 2025 ;1322 140480.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2024.140480
Vancouver
Lobato CC, Sousa D da S de, Cardoso AGB, Vale JKL, Aguiar CPO de, Silva ABF da, Borges RS. Quercetin analogues of kojic acid as strong antioxidant derivatives: Theoretical insights [Internet]. Journal of Molecular Structure. 2025 ;1322 140480.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2024.140480
Artigo de periodico
Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering (2024)
Cocca, Leandro Henrique Zucolotto ; Valverde, João Victor Pereira; Bescont, Julie le; Breton-Patient, Chloé; Piguel, Sandrine ; Silva, Daniel Luiz da; Mendonça, Cleber Renato ; De Boni, Leonardo
Source: Journal of Molecular Structure. Unidade: IFSC
Subjects: ÓPTICA, FLUORESCÊNCIA, PROPRIEDADES ÓPTICAS DA SOLUÇÃO
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COCCA, Leandro Henrique Zucolotto et al. Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering. Journal of Molecular Structure, v. 1300, p. 137221-1-137221-9, 2024Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2023.137221. Acesso em: 13 dez. 2025.
APA
Cocca, L. H. Z., Valverde, J. V. P., Bescont, J. le, Breton-Patient, C., Piguel, S., Silva, D. L. da, et al. (2024). Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering. Journal of Molecular Structure, 1300, 137221-1-137221-9. doi:10.1016/j.molstruc.2023.137221
NLM
Cocca LHZ, Valverde JVP, Bescont J le, Breton-Patient C, Piguel S, Silva DL da, Mendonça CR, De Boni L. Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering [Internet]. Journal of Molecular Structure. 2024 ; 1300 137221-1-137221-9.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2023.137221
Vancouver
Cocca LHZ, Valverde JVP, Bescont J le, Breton-Patient C, Piguel S, Silva DL da, Mendonça CR, De Boni L. Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering [Internet]. Journal of Molecular Structure. 2024 ; 1300 137221-1-137221-9.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2023.137221
Artigo de periodico
Imines and their metal complexes as active drugs against chagas disease: a review in recent years and analyses of in silico properties (2024)
França, Igor Vinicius de; Döring, Thiago Henrique ; Oliveira Neto, Francisco Martins de; Pedroso, Maria Júlia; Cruz Júnior, José Wilmo da
Source: Journal of Molecular Structure. Unidade: IFSC
Subjects: DOENÇA DE CHAGAS, TRYPANOSOMA CRUZI, FÁRMACOS, PLANEJAMENTO DE FÁRMACOS
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FRANÇA, Igor Vinicius de et al. Imines and their metal complexes as active drugs against chagas disease: a review in recent years and analyses of in silico properties. Journal of Molecular Structure, v. 1314, p. 138725-1-138725-18, 2024Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2024.138725. Acesso em: 13 dez. 2025.
APA
França, I. V. de, Döring, T. H., Oliveira Neto, F. M. de, Pedroso, M. J., & Cruz Júnior, J. W. da. (2024). Imines and their metal complexes as active drugs against chagas disease: a review in recent years and analyses of in silico properties. Journal of Molecular Structure, 1314, 138725-1-138725-18. doi:10.1016/j.molstruc.2024.138725
NLM
França IV de, Döring TH, Oliveira Neto FM de, Pedroso MJ, Cruz Júnior JW da. Imines and their metal complexes as active drugs against chagas disease: a review in recent years and analyses of in silico properties [Internet]. Journal of Molecular Structure. 2024 ; 1314 138725-1-138725-18.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2024.138725
Vancouver
França IV de, Döring TH, Oliveira Neto FM de, Pedroso MJ, Cruz Júnior JW da. Imines and their metal complexes as active drugs against chagas disease: a review in recent years and analyses of in silico properties [Internet]. Journal of Molecular Structure. 2024 ; 1314 138725-1-138725-18.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2024.138725
Artigo de periodico
SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach (2024)
Arshad, Muhammad Nadeem ; khalid, Muhammad; Sheikh, Tahir Ali ; Asad, Mohammad ; Alzahrani, Khalid A; Marwani, Hadi M; Braga, Ataualpa Albert Carmo
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ÓPTICA NÃO LINEAR, CLORETO, BENZENO
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ARSHAD, Muhammad Nadeem et al. SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach. Journal of Molecular Structure, v. 1314, p. 1-17 art. 138696, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.molstruc.2024.138696. Acesso em: 13 dez. 2025.
APA
Arshad, M. N., khalid, M., Sheikh, T. A., Asad, M., Alzahrani, K. A., Marwani, H. M., & Braga, A. A. C. (2024). SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach. Journal of Molecular Structure, 1314, 1-17 art. 138696. doi:10.1016/j.molstruc.2024.138696
NLM
Arshad MN, khalid M, Sheikh TA, Asad M, Alzahrani KA, Marwani HM, Braga AAC. SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach [Internet]. Journal of Molecular Structure. 2024 ; 1314 1-17 art. 138696.[citado 2025 dez. 13 ] Available from: https://dx.doi.org/10.1016/j.molstruc.2024.138696
Vancouver
Arshad MN, khalid M, Sheikh TA, Asad M, Alzahrani KA, Marwani HM, Braga AAC. SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach [Internet]. Journal of Molecular Structure. 2024 ; 1314 1-17 art. 138696.[citado 2025 dez. 13 ] Available from: https://dx.doi.org/10.1016/j.molstruc.2024.138696
Artigo de periodico
Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies (2023)
Ahmed, Adnan; Adeel, Muhammad; Khan, Ilham; Khalid, Muhammad ; Raouf, Abdul; Aiman, Ume; Villinger, Alexander ; Braga, Ataualpa Albert Carmo ; Assiri, Mohammed A; Imran, Muhammad
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ESPECTROSCOPIA, DIFRAÇÃO POR RAIOS X
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ABNT
AHMED, Adnan et al. Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies. Journal of Molecular Structure, v. 1273, p. 1-12 art. 134236, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.134236. Acesso em: 13 dez. 2025.
APA
Ahmed, A., Adeel, M., Khan, I., Khalid, M., Raouf, A., Aiman, U., et al. (2023). Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies. Journal of Molecular Structure, 1273, 1-12 art. 134236. doi:10.1016/j.molstruc.2022.134236
NLM
Ahmed A, Adeel M, Khan I, Khalid M, Raouf A, Aiman U, Villinger A, Braga AAC, Assiri MA, Imran M. Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies [Internet]. Journal of Molecular Structure. 2023 ; 1273 1-12 art. 134236.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134236
Vancouver
Ahmed A, Adeel M, Khan I, Khalid M, Raouf A, Aiman U, Villinger A, Braga AAC, Assiri MA, Imran M. Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies [Internet]. Journal of Molecular Structure. 2023 ; 1273 1-12 art. 134236.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134236
Artigo de periodico
Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts (2023)
Ahmad, Shakeel; Ahmad, Matloob ; Khalid, Muhammad ; Shafiq, Muhammad; Arshad, Muhammad Nadeem ; Sultan, Sadia; Asiri, Abdullah M ; Braga, Ataualpa Albert Carmo ; Alamry, Khalid A
Source: Journal of Molecular Structure. Unidade: IQ
Assunto: MECÂNICA QUÂNTICA
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ABNT
AHMAD, Shakeel et al. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts. Journal of Molecular Structure, v. 1272, p. 1-11, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.134193. Acesso em: 13 dez. 2025.
APA
Ahmad, S., Ahmad, M., Khalid, M., Shafiq, M., Arshad, M. N., Sultan, S., et al. (2023). Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts. Journal of Molecular Structure, 1272, 1-11. doi:10.1016/j.molstruc.2022.134193
NLM
Ahmad S, Ahmad M, Khalid M, Shafiq M, Arshad MN, Sultan S, Asiri AM, Braga AAC, Alamry KA. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-11.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134193
Vancouver
Ahmad S, Ahmad M, Khalid M, Shafiq M, Arshad MN, Sultan S, Asiri AM, Braga AAC, Alamry KA. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-11.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134193
Artigo de periodico
Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights (2022)
Haroon, Muhammad; Akhtar, Tashfeen ; Khalid, Muhammad ; Zahra, Syeda Saniya; Haq, Ihsan-ul ; Assiri, Mohammed A; Imran, Muhammad ; Braga, Ataualpa Albert Carmo
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: INIBIDORES DE ENZIMAS, ESPECTROSCOPIA
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ABNT
HAROON, Muhammad et al. Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights. Journal of Molecular Structure, v. 1270 , p. 1-15, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.133923. Acesso em: 13 dez. 2025.
APA
Haroon, M., Akhtar, T., Khalid, M., Zahra, S. S., Haq, I. -ul, Assiri, M. A., et al. (2022). Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights. Journal of Molecular Structure, 1270 , 1-15. doi:10.1016/j.molstruc.2022.133923
NLM
Haroon M, Akhtar T, Khalid M, Zahra SS, Haq I-ul, Assiri MA, Imran M, Braga AAC. Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights [Internet]. Journal of Molecular Structure. 2022 ; 1270 1-15.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133923
Vancouver
Haroon M, Akhtar T, Khalid M, Zahra SS, Haq I-ul, Assiri MA, Imran M, Braga AAC. Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights [Internet]. Journal of Molecular Structure. 2022 ; 1270 1-15.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133923
Artigo de periodico
Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes (2022)
Rodrigues, Daniel Nopper Silva ; Olivato, Paulo Roberto ; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Colle, Maurizio Dal
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ESPECTROSCOPIA, INFRAVERMELHO
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ABNT
RODRIGUES, Daniel Nopper Silva et al. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes. Journal of Molecular Structure, v. 1261, p. 1-21 art. 132895, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.132895. Acesso em: 13 dez. 2025.
APA
Rodrigues, D. N. S., Olivato, P. R., Batista, P. R., Ducati, L. C., & Colle, M. D. (2022). Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes. Journal of Molecular Structure, 1261, 1-21 art. 132895. doi:10.1016/j.molstruc.2022.132895
NLM
Rodrigues DNS, Olivato PR, Batista PR, Ducati LC, Colle MD. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes [Internet]. Journal of Molecular Structure. 2022 ; 1261 1-21 art. 132895.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2022.132895
Vancouver
Rodrigues DNS, Olivato PR, Batista PR, Ducati LC, Colle MD. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes [Internet]. Journal of Molecular Structure. 2022 ; 1261 1-21 art. 132895.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2022.132895
Artigo de periodico
A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight” (2021)
Santos, Carlos E. Matos dos; Paiva, Fernanda Cristina Rodrigues de; Dorta, Daniel Junqueira ; Oliveira, Danielle Palma de
Source: Journal of Molecular Structure. Unidades: FFCLRP, FCFRP
Subjects: ANTICONVULSIVANTES, MUTAGÊNESE, VISÃO COMPUTACIONAL, TOXICOLOGIA CLÍNICA
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ABNT
SANTOS, Carlos E. Matos dos et al. A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight”. Journal of Molecular Structure, v. 1246, p. 1-5, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.131095. Acesso em: 13 dez. 2025.
APA
Santos, C. E. M. dos, Paiva, F. C. R. de, Dorta, D. J., & Oliveira, D. P. de. (2021). A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight”. Journal of Molecular Structure, 1246, 1-5. doi:10.1016/j.molstruc.2021.131095
NLM
Santos CEM dos, Paiva FCR de, Dorta DJ, Oliveira DP de. A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight” [Internet]. Journal of Molecular Structure. 2021 ; 1246 1-5.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131095
Vancouver
Santos CEM dos, Paiva FCR de, Dorta DJ, Oliveira DP de. A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight” [Internet]. Journal of Molecular Structure. 2021 ; 1246 1-5.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131095
Artigo de periodico
Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network (2021)
Khalid, Muhammad ; Ali, Akbar ; Khan, Muhammad Usman ; Tahir, Muhammad Nawaz; Ahmad, Anees ; Ashfaq, Muhammad; Hussain, Riaz; Morais, Sara Figueirêdo de Alcântara ; Braga, Ataualpa Albert Carmo
Source: Journal of Molecular Structure. Unidades: IQ, IQSC
Subjects: QUÍMICA ORGÂNICA, SÍNTESE ORGÂNICA
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ABNT
KHALID, Muhammad et al. Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network. Journal of Molecular Structure, v. 1230 p. 129827, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129827. Acesso em: 13 dez. 2025.
APA
Khalid, M., Ali, A., Khan, M. U., Tahir, M. N., Ahmad, A., Ashfaq, M., et al. (2021). Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network. Journal of Molecular Structure, 1230 p. 129827. doi:10.1016/j.molstruc.2020.129827
NLM
Khalid M, Ali A, Khan MU, Tahir MN, Ahmad A, Ashfaq M, Hussain R, Morais SF de A, Braga AAC. Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network [Internet]. Journal of Molecular Structure. 2021 ; 1230 p. 129827[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129827
Vancouver
Khalid M, Ali A, Khan MU, Tahir MN, Ahmad A, Ashfaq M, Hussain R, Morais SF de A, Braga AAC. Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network [Internet]. Journal of Molecular Structure. 2021 ; 1230 p. 129827[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129827
Artigo de periodico
Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes (2021)
Mello, Lucas dos S; Cruz Júnior, José W. da; Bucalon, Daniel H.; Romera, Sandra; Santos, Mirian P. dos; Lião, luciano M; Vizotto, Luciana; Martins, Felipe T; Dockal, Edward Ralph
Source: Journal of Molecular Structure. Unidade: IQSC
Subjects: VANÁDIO, RAIOS X
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ABNT
MELLO, Lucas dos S et al. Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes. Journal of Molecular Structure, v. 1228, p. 129656, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129656. Acesso em: 13 dez. 2025.
APA
Mello, L. dos S., Cruz Júnior, J. W. da, Bucalon, D. H., Romera, S., Santos, M. P. dos, Lião, luciano M., et al. (2021). Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes. Journal of Molecular Structure, 1228, 129656. doi:10.1016/j.molstruc.2020.129656
NLM
Mello L dos S, Cruz Júnior JW da, Bucalon DH, Romera S, Santos MP dos, Lião luciano M, Vizotto L, Martins FT, Dockal ER. Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes [Internet]. Journal of Molecular Structure. 2021 ; 1228 129656.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129656
Vancouver
Mello L dos S, Cruz Júnior JW da, Bucalon DH, Romera S, Santos MP dos, Lião luciano M, Vizotto L, Martins FT, Dockal ER. Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes [Internet]. Journal of Molecular Structure. 2021 ; 1228 129656.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129656
Artigo de periodico
A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach (2021)
Pasha, Anam Rubbab; Khalid, Muhammad; Shafiq, Zahid; Khan, Muhammad Usman; Naseer, Muhammad Moazzam; Tahir, Muhammad Nawaz; Hussain, Riaz; Braga, Ataualpa Albert Carmo ; Jawaria, Rifat
Source: Journal of Molecular Structure. Unidade: IQ
Assunto: COMPOSTOS HETEROCÍCLICOS
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ABNT
PASHA, Anam Rubbab et al. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. Journal of Molecular Structure, v. 1230, p. 1-11 art. 129852, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129852. Acesso em: 13 dez. 2025.
APA
Pasha, A. R., Khalid, M., Shafiq, Z., Khan, M. U., Naseer, M. M., Tahir, M. N., et al. (2021). A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. Journal of Molecular Structure, 1230, 1-11 art. 129852. doi:10.1016/j.molstruc.2020.129852
NLM
Pasha AR, Khalid M, Shafiq Z, Khan MU, Naseer MM, Tahir MN, Hussain R, Braga AAC, Jawaria R. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach [Internet]. Journal of Molecular Structure. 2021 ; 1230 1-11 art. 129852.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129852
Vancouver
Pasha AR, Khalid M, Shafiq Z, Khan MU, Naseer MM, Tahir MN, Hussain R, Braga AAC, Jawaria R. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach [Internet]. Journal of Molecular Structure. 2021 ; 1230 1-11 art. 129852.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129852
Artigo de periodico
Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity (2021)
Zazeri, Gabriel; Povinelli, Ana Paula Ribeiro; Pavan, Nathalia Mariana ; Carvalho, Daniella Romano de ; Cardoso, Carmen Lucia ; Ximenes, Valdecir Farias
Source: Journal of Molecular Structure. Unidade: FFCLRP
Subjects: CITOCROMO P-450, FLAVONOIDES, ANTIOXIDANTES
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ZAZERI, Gabriel et al. Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity. Journal of Molecular Structure, v. 1244, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.130995. Acesso em: 13 dez. 2025.
APA
Zazeri, G., Povinelli, A. P. R., Pavan, N. M., Carvalho, D. R. de, Cardoso, C. L., & Ximenes, V. F. (2021). Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity. Journal of Molecular Structure, 1244. doi:10.1016/j.molstruc.2021.130995
NLM
Zazeri G, Povinelli APR, Pavan NM, Carvalho DR de, Cardoso CL, Ximenes VF. Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity [Internet]. Journal of Molecular Structure. 2021 ; 1244[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130995
Vancouver
Zazeri G, Povinelli APR, Pavan NM, Carvalho DR de, Cardoso CL, Ximenes VF. Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity [Internet]. Journal of Molecular Structure. 2021 ; 1244[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130995
Artigo de periodico
DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline (2021)
Almeida, Janaina do Couto ; Silva, Raphael T. C; Zanetti, Renan D; Moreira, Mariete Barbosa; Portes, Marcelo Cecconi ; Polloni, Lorena; Azevedo, Fernanda Van Petten de Vasconcelos ; Poelhsitz, Gustavo Von; Pivatto, Marcos; Netto, Adelino V. G; Ávila, Veridiana de Melo Rodrigues; Manieri, Karyn F; Pavan, Fernando Rogério ; Ferreira, Ana Maria da Costa ; Guerra, Wendell
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: DNA, MYCOBACTERIUM TUBERCULOSIS, COBRE
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ABNT
ALMEIDA, Janaina do Couto et al. DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline. Journal of Molecular Structure, v. 1235, p. 1-9 art. 130234, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.130234. Acesso em: 13 dez. 2025.
APA
Almeida, J. do C., Silva, R. T. C., Zanetti, R. D., Moreira, M. B., Portes, M. C., Polloni, L., et al. (2021). DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline. Journal of Molecular Structure, 1235, 1-9 art. 130234. doi:10.1016/j.molstruc.2021.130234
NLM
Almeida J do C, Silva RTC, Zanetti RD, Moreira MB, Portes MC, Polloni L, Azevedo FVP de V, Poelhsitz GV, Pivatto M, Netto AVG, Ávila V de MR, Manieri KF, Pavan FR, Ferreira AM da C, Guerra W. DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline [Internet]. Journal of Molecular Structure. 2021 ; 1235 1-9 art. 130234.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130234
Vancouver
Almeida J do C, Silva RTC, Zanetti RD, Moreira MB, Portes MC, Polloni L, Azevedo FVP de V, Poelhsitz GV, Pivatto M, Netto AVG, Ávila V de MR, Manieri KF, Pavan FR, Ferreira AM da C, Guerra W. DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline [Internet]. Journal of Molecular Structure. 2021 ; 1235 1-9 art. 130234.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130234
Artigo de periodico
Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds (2021)
Pastrana-Dávila, Andrea; Amaya-Flórez, Andres; Aranaga, Carlos; Ellena, Javier ; Marcías, Mario; Flórez-López, Edwin; D'Vries, Richard F.
Source: Journal of Molecular Structure. Unidade: IFSC
Subjects: AGENTES ANTIMICROBIANOS, TECNOLOGIA DE MICRO-ONDAS, COMPOSTOS DE COORDENAÇÃO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PASTRANA-DÁVILA, Andrea et al. Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds. Journal of Molecular Structure, v. 1245, p. 131109-1-131109-9 + supplementary materials, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.131109. Acesso em: 13 dez. 2025.
APA
Pastrana-Dávila, A., Amaya-Flórez, A., Aranaga, C., Ellena, J., Marcías, M., Flórez-López, E., & D'Vries, R. F. (2021). Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds. Journal of Molecular Structure, 1245, 131109-1-131109-9 + supplementary materials. doi:10.1016/j.molstruc.2021.131109
NLM
Pastrana-Dávila A, Amaya-Flórez A, Aranaga C, Ellena J, Marcías M, Flórez-López E, D'Vries RF. Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds [Internet]. Journal of Molecular Structure. 2021 ; 1245 131109-1-131109-9 + supplementary materials.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131109
Vancouver
Pastrana-Dávila A, Amaya-Flórez A, Aranaga C, Ellena J, Marcías M, Flórez-López E, D'Vries RF. Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds [Internet]. Journal of Molecular Structure. 2021 ; 1245 131109-1-131109-9 + supplementary materials.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131109
Artigo de periodico
Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface (2021)
Faria, Sérgio H. D. M ; Teleschi, João G.
Source: Journal of Molecular Structure. Unidade: IQSC
Subjects: FÁRMACOS, COVID-19, MOLÉCULA
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ABNT
FARIA, Sérgio H. D. M e TELESCHI, João G. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface. Journal of Molecular Structure, v. 1232, p. 130076 FEB, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.130076. Acesso em: 13 dez. 2025.
APA
Faria, S. H. D. M., & Teleschi, J. G. (2021). Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface. Journal of Molecular Structure, 1232, 130076 FEB. doi:10.1016/j.molstruc.2021.130076
NLM
Faria SHDM, Teleschi JG. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface [Internet]. Journal of Molecular Structure. 2021 ; 1232 130076 FEB.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130076
Vancouver
Faria SHDM, Teleschi JG. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface [Internet]. Journal of Molecular Structure. 2021 ; 1232 130076 FEB.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130076
Artigo de periodico
Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks (2021)
Chiari, Laise Pellegrini Alencar; Silva, Aldineia Pereira da; Oliveira, Aline A; Lipinski, Célio Fernando ; Honório, Káthia Maria ; Silva, Alberico Borges Ferreira da
Source: Journal of Molecular Structure. Unidades: EACH, IQSC
Subjects: QUALIDADE DE VIDA, NEUROLOGIA
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ABNT
CHIARI, Laise Pellegrini Alencar et al. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks. Journal of Molecular Structure, v. 1223, p. 129156, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129156. Acesso em: 13 dez. 2025.
APA
Chiari, L. P. A., Silva, A. P. da, Oliveira, A. A., Lipinski, C. F., Honório, K. M., & Silva, A. B. F. da. (2021). Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks. Journal of Molecular Structure, 1223, 129156. doi:10.1016/j.molstruc.2020.129156
NLM
Chiari LPA, Silva AP da, Oliveira AA, Lipinski CF, Honório KM, Silva ABF da. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks [Internet]. Journal of Molecular Structure. 2021 ; 1223 129156.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129156
Vancouver
Chiari LPA, Silva AP da, Oliveira AA, Lipinski CF, Honório KM, Silva ABF da. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks [Internet]. Journal of Molecular Structure. 2021 ; 1223 129156.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129156
Artigo de periodico
Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran (2021)
Valença, Jéssica; Olivato, Paulo Roberto ; Rodrigues, Daniel Nopper Silva ; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Colle, Maurizio Dal
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ESPECTROSCOPIA INFRAVERMELHA, COMPOSTOS HETEROCÍCLICOS, SOLVENTE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
VALENÇA, Jéssica et al. Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran. Journal of Molecular Structure, v. 1225, p. 1-15 art. 129088, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129088. Acesso em: 13 dez. 2025.
APA
Valença, J., Olivato, P. R., Rodrigues, D. N. S., Batista, P. R., Ducati, L. C., & Colle, M. D. (2021). Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran. Journal of Molecular Structure, 1225, 1-15 art. 129088. doi:10.1016/j.molstruc.2020.129088
NLM
Valença J, Olivato PR, Rodrigues DNS, Batista PR, Ducati LC, Colle MD. Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran [Internet]. Journal of Molecular Structure. 2021 ; 1225 1-15 art. 129088.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129088
Vancouver
Valença J, Olivato PR, Rodrigues DNS, Batista PR, Ducati LC, Colle MD. Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran [Internet]. Journal of Molecular Structure. 2021 ; 1225 1-15 art. 129088.[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129088
Artigo de periodico
Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones (2021)
Silva, Aline Alves da; Maia, Pedro Ivo da Silva; Lopes, Carla Duque; Albuquerque, Sérgio de ; Valle, Marcelo Siqueira
Source: Journal of Molecular Structure. Unidade: FCFRP
Subjects: DOENÇA DE CHAGAS, TRYPANOSOMA CRUZI, SÍNTESE QUÍMICA, CITOTOXINAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SILVA, Aline Alves da et al. Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones. Journal of Molecular Structure, v. 1232, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.130014. Acesso em: 13 dez. 2025.
APA
Silva, A. A. da, Maia, P. I. da S., Lopes, C. D., Albuquerque, S. de, & Valle, M. S. (2021). Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones. Journal of Molecular Structure, 1232. doi:10.1016/j.molstruc.2021.130014
NLM
Silva AA da, Maia PI da S, Lopes CD, Albuquerque S de, Valle MS. Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones [Internet]. Journal of Molecular Structure. 2021 ; 1232[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130014
Vancouver
Silva AA da, Maia PI da S, Lopes CD, Albuquerque S de, Valle MS. Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones [Internet]. Journal of Molecular Structure. 2021 ; 1232[citado 2025 dez. 13 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130014

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