2025
MARTINS, LUCAS SOUSA ; BENTES, BEATRIZ ALVES ; NAICKER, TRICIA ; Govender, Thavendran ; KRUGER, HENDRIK GERHARDUS ; ALVES, Cláudio Nahum ; LAMEIRA, JERONIMO; SILVA, JOSÉ ROGÉRIO A. . Unravelling the mechanism of tyrosinase inhibition by arylpiperidine and arylpiperazine derivatives: A computational approach. Computational and Theoretical Chemistry, 2025. DOI: https://doi.org/10.1016/j.comptc.2025.115085
DE OLIVEIRA, MAYCON VINICIUS DAMASCENO ; CALANDRINI, GABRIEL ; DA COSTA, CLAUBER HENRIQUE SOUZA ; DA SILVA DE SOUZA, CARLOS GABRIEL ; ALVES, Cláudio Nahum ; SILVA, JOSÉ ROGÉRIO A. ; Lima, Anderson H. ; LAMEIRA, JERONIMO. Evaluating cutinase from Fusarium oxysporum as a biocatalyst for the degradation of nine synthetic polymer. Scientific Reports, 2025. DOI: https://doi.org/10.1038/s41598-024-84718-0
BAIA, TALISSA G. CALDAS ; MENESES, CARLA CAROLINA F. ; LAMEIRA, JERONIMO; SILVA, JOSÉ ROGÉRIO A. ; ALVES, Cláudio Nahum . Systematic Literature Network Analysis of Raw Materials in the Amazon Bioeconomy. Sustainability, 2025. DOI: https://doi.org/10.3390/su17115015
MENESES, CARLA CAROLINA FERREIRA ; DALA, FAUSTO JUNGO ; SOUSA, PAULO ROBSON MONTEIRO DE ; ARAÚJO, ANA CLÁUDIA ; SILVA, JOSÉ ROGÉRIO DE ARAÚJO ; BRASIL, DAVI DO SOCORRO BARROS ; LAMEIRA, JERONIMO.; ALVES, Cláudio Nahum . Physico-chemical and spectroscopic characterization of tucumã and buriti oils extracted from fruits collected in São Domingos do Capim, Guamá micro-region, northeast Pará. OBSERVATORIO DE LA ECONOMÍA LATINOAMERICANA, 2025. DOI: http://dx.doi.org/10.55905/oelv23n5-140
BARBOSA, ANA BEATRIZ ; F. DE SOUSA, KAREN KARLA ; M. BALIEIRO, ALESSANDRA ; A. SILVA, JOSÉ ROGÉRIO ; DE MOLFETTA, FÁBIO ALBERTO . Discovery of a Potential Benzimidazole-Derived Cruzain Inhibitor for Chagas Disease: Virtual Screening, ADMET Analysis, Molecular Dynamics and Binding Energy Calculations. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 2025. DOI: https://dx.doi.org/10.21577/0103-5053.20250051
DA COSTA, CLAUBER HENRIQUE SOUZA ; DE FREITAS, CAMILA AUAD BELTRÃO ; DOS SANTOS, ALBERTO MONTEIRO ; DA SILVA DE SOUZA, CARLOS GABRIEL ; Silva, José Rogério A. ; Lameira, Jerônimo ; MOLINER, Vicent ; SKAF, MUNIR S. . Conformational Dynamics and Binding Interactions of SARS-CoV-2 Spike Protein Variants: Omicron, XBB.1.9.2, and EG.5. Journal of Chemical Information and Modeling, 2025. DOI: https://doi.org/10.1021/acs.jcim.5c00308
REDDY, NAKITA ; BALIEIRO, ALESSANDRA MORAES ; Silva, José Rogério A. ; GOUWS, CHRISTIAAN A. ; MUTSHEMBELE, AWELANI ; ARVIDSSON, PER I. ; KRUGER, HENDRIK G. ; GOVENDER, THAVENDRAN ; NAICKER, TRICIA . Navigating the complexities of drug development for metallo-β-lactamase inhibitors. Rsc Medicinal Chemistry, 2025. DOI: https://doi.org/10.1039/D5MD00035A
NASCIMENTO, JULIANA P. S. ; CARVALHEIRO-SIMAS, TAIANA C. V. S. ; JANSSEN, ARNOLD FERREIRA ; DA SILVA, MARIA LUANE DE S. ; VALENTE, JULIANA C. ; DE JESUS, MARIO L. BARRETO ; SILVA, FLÁVIA G. ; FONTES-JÚNIOR, ENÉAS A. ; PARAGUASSU, WALDECI ; REMÉDIOS, CLÁUDIO M. R. ; FAIAL, KELSON DO CARMO FREITAS ; SOUSA, PAULO R. M. ; Silva, José Rogério A. ; Lameira, Jerônimo ; MAIA, CRISTIANE S. F. ; MENESES, CARLA CAROLINA F. ; Alves, Cláudio N. . Mg-Al LDH/Tryptophan Nanoparticle System Improves Depressive-like Behavior in Rats. ACS Omega, 2025. DOI: https://doi.org/10.1021/acsomega.5c06491
DA COSTA, CLAUBER H. S. ; BONATTO, VINÍCIUS ; SANTOS, HEMILLIN BRENDA TEIXEIRA ; SOUZA, CARLOS GABRIEL DA SILVA DE ; MONTANARI, CARLOS A. ; SKAF, MUNIR S. ; LUQUE, F. JAVIER ; LAMEIRA, JERÔNIMO . Evaluating the protonation state of the catalytic Cys25 in cruzain cysteine protease: A target for Chagas disease. PROTEIN SCIENCE, v. 34, p. 1-18, 2025. DOI: http://dx.doi.org/10.1002/pro.70283
2024
CARDOSO PRADO MARTINS, FELIPE ; DOS REIS ROCHO, FERNANDA ; BONATTO, VINÍCIUS ; JATAI BATISTA, PEDRO HENRIQUE ; LAMEIRA, JERONIMO ; LEITÃO, ANDREI ; MONTANARI, CARLOS A. . Novel selective proline-based peptidomimetics for human cathepsin K inhibition. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2024. DOI: https://doi.org/10.1016/j.bmcl.2024.129887
DOS SANTOS, ALBERTO M. ; DA COSTA, CLAUBER H. S. ; SILVA, PEDRO H. A. ; SKAF, MUNIR S. ; LAMEIRA, JERONIMO. Exploring the Reaction Mechanism of Polyethylene Terephthalate Biodegradation through QM/MM Approach. JOURNAL OF PHYSICAL CHEMISTRY B, 2024. DOI: http://dx.doi.org/10.1021/acs.jpcb.4c02207
DE OLIVEIRA, MAYCON VINICIUS DAMASCENO ; DA COSTA, KAUÊ S. ; SILVA, JOSÉ ROGÉRIO A. ; Lameira, Jerônimo ; Lima, Anderson H. . Role ofUDP-N-acetylmuramic acid in the regulation of MurAactivity revealed by molecular dynamics simulations. PROTEIN SCIENCE, 2024. DOI: http://dx.doi.org/10.1002/pro.4969
ALVES, KELLY COSTA ; COSTA, CARLOS EMMERSON FERREIRA DA ; REMÉDIOS, CLÁUDIO MÁRCIO ROCHA ; CALCAGNO, DANIELLE QUEIROZ ; LIMA, MARCELO DE OLIVEIRA ; Silva, José Rogério A. ; Alves, Cláudio Nahum . LDH-Indomethacin Nanoparticles Antitumoral Action: A Possible Coadjuvant Drug for Cancer Therapy. MOLECULES, 2024. DOI: https://doi.org/10.3390/molecules29143353
BARBOSA JÚNIOR, RAIMUNDO NONATO DA SILVA ; ANDRADE, ELOISA HELENA DE AGUIAR ; SILVA, JOSÉ ROGÉRIO DE ARAÚJO ; GONÇALVES, JOSÉ FRANCISCO DE CARVALHO ; SANTOS, ALBERDAN SILVA . Sustainability Aspects of Carapa Guianensis Aubl Oil for Antiinflammatory Uses. RGSA (ANPAD), 2024. DOI: https://doi.org/10.24857/rgsa.v18n8-154
BARBORA JÚNIOR, RAIMUNDO NONATO DA SILVA ; REIS, ANDRÉ SILVA DOS ; ANDRADE, ELOISA HELENA DE AGUIR ; SILVA, JOSÉ ROGÉRIO DE ARAÚJO ; SANTOS, ALBERDAN SILVA . Systematic Selection of Limonoids from Carapa Guianesis Aublet with Anti-Inflammatory Activity, Through in Silico Techniques for Topical Use. RGSA (ANPAD), 2024. DOI: https://doi.org/10.24857/rgsa.v18n11-230
2023
FREITAS, CAMILA AUAD BELTRÃO DE ; COSTA, CLAUBER HENRIQUE SOUZA ; DA COSTA, KAUÊ SANTANA ; DA PAZ, SIMONE PATRÍCIA ARANHA ; SILVA, JOSÉ ROGÉRIO A. ; ALVES, Cláudio Nahum ; Lameira, Jerônimo . Assessment of host-guest molecular encapsulation of eugenol using β-cyclodextrin. Frontiers in Chemistry, 2023. DOI: http://dx.doi.org/10.3389/fchem.2022.1061624
MARTINS, LUCAS SOUSA ; KRUGER, HENDRIK GERHARDUS ; NAICKER, TRICIA ; ALVES, Cláudio Nahum ; Lameira, Jerônimo ; Araújo Silva, José Rogério . Computational insights for predicting the binding and selectivity of peptidomimetic plasmepsin IV inhibitors against cathepsin D. RSC Advance, 2023. DOI: https://doi.org/10.1039/D2RA06246A
BONATTO, VINÍCIUS ; LAMEIRO, RAFAEL F. ; ROCHO, FERNANDA R. ; Lameira, Jerônimo ; LEITÃO, ANDREI ; MONTANARI, CARLOS A. . Nitriles: an attractive approach to the development of covalent inhibitors. Rsc Medicinal Chemistry, 2023. DOI: https://doi.org/10.1039/D2MD00204C
DOS SANTOS, ANDRÉ FLORES ; MARTINS, MIRKOS ORTIZ ; Lameira, Jerônimo ; DE OLIVEIRA ARAÚJO, JÉSSICA ; FRIZZO, MARCELA SAGRILO ; DAVIDSON, CAROLINA BORDIN ; DE SOUZA, DIULIE VALENTE ; MACHADO, ALENCAR KOLINSKI ; MORTARI, SÉRGIO ROBERTO ; DRUZIAN, DANIEL MORO ; TONEL, MARIANA ZANCAN ; DA SILVA, IVANA ZANELLA ; FAGAN, SOLANGE BINOTTO . Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis. JOURNAL OF MOLECULAR MODELING, v. 29,, 2023. DOI: http://dx.doi.org/10.1007/s00894-023-05645-x
MENESES, CARLA CAROLINA FERREIRA ; DE SOUSA, PAULO ROBSON MONTEIRO ; LIMA, KELY CAMPOS NAVEGANTES ; SOUZA, LISA MARIA MENDES DE ALMEIDA ; FEIO, WALDECI PARAGUASSU ; REMÉDIOS, CLÁUDIO MÁRCIO ROCHA ; JOUIN, JENNY ; THOMAS, PHILIPPE ; MASSON, OLIVIER ; ALVES, Cláudio Nahum ; Lameira, Jerônimo ; MONTEIRO, MARTA CHAGAS . Caffeic Acid-Zinc Basic Salt/Chitosan Nanohybrid Possesses Controlled Release Properties and Exhibits In Vivo Anti-Inflammatory Activities. MOLECULES, 2023. DOI: http://dx.doi.org/10.3390/molecules28134973
MARTINS, LUAN CARVALHO ; DE OLIVEIRA, RENATA BARBOSA ; Lameira, Jerônimo ; FERREIRA, RAFAELA SALGADO . Experimental and Computational Study of Aryl-thiosemicarbazones Inhibiting Cruzain Reveals Reversible Inhibition and a Stepwise Mechanism. Journal of Chemical Information and Modeling, 2023. DOI: http://dx.doi.org/10.1021/acs.jcim.2c01566
DE OLIVEIRA, MAYCON VINICIUS; ALMEIDA, LEONARDO ; DA ROCHA, JOÃO ; WANZELLER, ANA LUCIA ; LIMA, ANDERSON . A Combined Approach for Predicting Binding Affinity of Zika Virus NS2B-NS3 Protease Inhibitors Using Semi-Empirical Methods and Molecular Docking Algorithms. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 2023. DOI: http://dx.doi.org/10.21577/0103-5053.20230130
DE SOUZA, ELEANE MONALIZA DE CERQUEIRA ; DE OLIVEIRA, MAYCON VINICIUS DAMASCENO ; SIQUEIRA, JOSÉ EDSON DE SOUSA ; ROCHA, DANIELA CRISTIANE DA CRUZ ; MARINHO, ANDERSON DO NONATO ROSARIO ; MARINHO, ANDREY MOACIR DO ROSARIO ; MARINHO, PATRÍCIA SANTANA BARBOSA ; LIMA, ANDERSON H. . Molecular characterization and in silico evaluation of surfactins produced by endophytic bacteria from Phanera splendens. Frontiers in Chemistry, 2023. DOI: http://dx.doi.org/10.3389/fchem.2023.1240704
2022
DA COSTA, CLAUBER HENRIQUE SOUZA ; DE FREITAS, CAMILA AUAD BELTRÃO ; ALVES, Cláudio Nahum ; Lameira, Jerônimo . Assessment of mutations on RBD in the Spike protein of SARS-CoV-2 Alpha, Delta and Omicron variants. Scientific Reports, 2022. DOI: http://dx.doi.org/10.1038/s41598-022-12479-9
ROCHO, FERNANDA R. ; BONATTO, VINÍCIUS ; LAMEIRO, RAFAEL F. ; Lameira, Jerônimo ; LEITÃO, ANDREI ; MONTANARI, CARLOS A. . A patent review on cathepsin K inhibitors to treat osteoporosis (2011 - 2021). EXPERT OPINION ON THERAPEUTIC PATENTS, 2022. DOI: http://dx.doi.org/10.1080/13543776.2022.2040480
PENA, GUEIVE ASTUR ; DA COSTA LOPES, ANNA SYLMARA ; DE MORAIS, SYLVANO HELENO SALGADO ; DO NASCIMENTO, LIDIANE DINIZ ; DOS SANTOS, FÁBIO ROGÉRIO RODRIGUES ; DA COSTA, KAUÊ SANTANA ; ALVES, Cláudio Nahum ; Lameira, Jerônimo . Host-Guest Inclusion Complexes of Natural Products and Nanosystems: Applications in the Development of Repellents. MOLECULES, 2022. DOI: http://dx.doi.org/10.3390/molecules27082519
COSTA, SÁVIO S. ; LAGO, LETICIA, A. B. ; Silva, Artur ; GRAÇAS, DIEGO A. DAS ; Lameira, Jerônimo ; BARAÚNA, RAFAEL A. . Diversity of bacteriocins in the microbiome of the Tucuruí Hydroelectric Power Plant water reservoir and three-dimensional structure prediction of a zoocin. GENETICS AND MOLECULAR BIOLOGY (ONLINE VERSION), 2022. DOI: http://dx.doi.org/10.1590/1678-4685-gmb-2021-0204
SILVA, JOSÉ ROGÉRIO A. ; URBAN, JAIME ; ARAÚJO, EDSON ; Lameira, Jerônimo ; Moliner, Vicent ; ALVES, Cláudio Nahum . Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2022. DOI: https://doi.org/10.3390/ijms23010300
APOSTOLOS, ALEXIS J. ; OCIUS, KARL L. ; KOYASSERIL-YEHIYA, THAMEEZ M. ; SANTAMARIA, CAROLINA ; SILVA, JOSÉ ROGÉRIO A. ; Lameira, Jerônimo ; Alves, Cláudio N. ; SIEGRIST, M. SLOAN ; PIRES, MARCOS M. . Metabolic Processing of Selenium-Based Bioisosteres of meso -Diaminopimelic Acid in Live Bacteria. BIOCHEMISTRY, 2022. DOI: http://dx.doi.org/10.1021/acs.biochem.2c00120
DOS SANTOS, ALBERTO M. ; OLIVEIRA, AMANDA RUSLANA SANTANA ; DA COSTA, CLAUBER H. S. ; KENNY, PETER W. ; MONTANARI, CARLOS A. ; VARELA, JALDYR DE JESUS G. ; Lameira, Jerônimo . Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces. Journal of Chemical Information and Modeling, 2022. DOI: http://dx.doi.org/10.1021/acs.jcim.2c00466
QAYED, WESAM S. ; HASSAN, MOSTAFA A. ; EL-SAYED, WAEL M. ; ROGÉRIO A. SILVA, JOSÉ ; ABOUL-FADL, TAREK . Novel Azine Linked Hybrids of 2-indolinone and Thiazolodinone Scaffolds as CDK2 inhibitors with potential anticancer activity: In Silico Design, Synthesis, Biological, Molecular Dynamics and Binding Free Energy Studies. BIOORGANIC CHEMISTRY, 2022. DOI: https://doi.org/10.1016/j.bioorg.2022.105884
QAYED, WESAM S. ; FERREIRA, RAFAELA S. ; Silva, José Rogério A. . In Silico Study towards Repositioning of FDA-Approved Drug Candidates for Anticoronaviral Therapy: Molecular Docking, Molecular Dynamics and Binding Free Energy Calculations. MOLECULES, 2022. DOI: https://doi.org/10.3390/molecules27185988
BALIEIRO, ALESSANDRA M. ; ANUNCIAÇÃO, EDUARDA L. S. ; COSTA, CLAUBER H. S. ; QAYED, WESAM S. ; Silva, José Rogério A. . Computational Analysis of SAM Analogs as Methyltransferase Inhibitors of nsp16/nsp10 Complex from SARS-CoV-2. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2022. DOI: https://doi.org/10.3390/ijms232213972
MARTINS, LUCAS SOUSA ; GONÇALVES, REINALDO W. A. ; MORAES, JOANA J. S. ; Alves, Cláudio Nahum ; Silva, José Rogério A. . Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations. MOLECULES, 2022. DOI: https://doi.org/10.3390/molecules27238141
DA COSTA, ANA PAULA LIMA ; Silva, José Rogério A. ; DE MOLFETTA, FÁBIO ALBERTO . Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches. MOLECULAR SIMULATION, 2022. DOI: https://doi.org/10.1080/08927022.2022.2120625
DE OLIVEIRA, MAYCON VINICIUS DAMASCENO; BITTENCOURT FERNANDES, GILSON MATEUS ; DA COSTA, KAUÊ S. ; VAKAL, SERHII ; LIMA, ANDERSON H. . Virtual screening of natural products against 5-enolpyruvylshikimate-3-phosphate synthase using the Anagreen herbicide-like natural compound library. RSC Advances, 2022. DOI: http://dx.doi.org/10.1039/d2ra02645g
DE OLIVEIRA, MAYCON VINICIUS DAMASCENO; FURTADO, RENAN MACHADO ; DA COSTA, KAUÊ S. ; VAKAL, SERHII ; LIMA, ANDERSON H. . Advances in UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) Covalent Inhibition. FRONTIERS IN MOLECULAR BIOSCIENCES, 2022. DOI: http://dx.doi.org/10.3389/fmolb.2022.889825
2021
FERREIRA MENESES, CARLA CAROLINA ; MONTEIRO DE SOUSA, PAULO ROBSON ; PINTO, LAINE CELESTINO ; COELHO, GERSON MACIEL ; FERREIRA DA SILVA, TAMIRES ; FERREIRA, LUAN OLIVEIRA ; GUSTAVO, KAYO SILVA ; MARTINS-FILHO, ARNALDO JORGE ; FAIAL, KELSON DO CARMO FREITAS ; YAMADA, ELIZABETH SUMI ; Lameira, Jerônimo ; JOUIN, JENNY ; THOMAS, PHILIPPE ; MASSON, OLIVIER ; FAVACHO LOPES, DIELLY CATRINA ; ALVES, Cláudio Nahum . Layered double hydroxide-indomethacin hybrid: A promising biocompatible compound for the treatment of neuroinflammatory diseases. JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY, 2021. DOI: http://dx.doi.org/10.1016/j.jddst.2020.102190
FREITAS, CAMILA AUAD BELTRÃO DE ; ARAÚJO, RAÍSSA CRISTINE SANTOS DE ; PAZ, SIMONE PATRÍCIA ARANHA DA ; SILVA, JOSÉ ROGÉRIO DE ARAÚJO ; ALVES, Cláudio Nahum ; Lameira, Jerônimo . OBTENÇÃO E CARACTERIZAÇÃO DE COMPLEXO DE INCLUSÃO DE --CICLODEXTRINA E EUGENOL / PREPARATION AND CHARACTERIZATION OF --CYCLODEXTRIN INCLUSION COMPLEX OF EUGENOL. Brazilian Journal of Development, 2021. DOI: http://dx.doi.org/10.34117/bjdv7n3-838
CIANNI, LORENZO ; ROCHO, FERNANDA DOS REIS ; BONATTO, VINÍCIUS ; MARTINS, FELIPE CARDOSO PRADO ; Lameira, Jerônimo ; LEITÃO, ANDREI ; MONTANARI, CARLOS A. ; SHAMIM, ANWAR . Design, synthesis and stepwise optimization of nitrile-based inhibitors of cathepsins B and L. BIOORGANIC & MEDICINAL CHEMISTRY, 2021. DOI: http://dx.doi.org/10.1016/j.bmc.2020.115827
Lima, Anderson H. ; SILVA, JOSÉ ROGÉRIO A. ; ALVES, Cláudio Nahum ; Lameira, Jerônimo . QM/MM Study of the Fosfomycin Resistance Mechanism Involving FosB Enzyme. ACS Omega, 2021. DOI: http://dx.doi.org/10.1021/acsomega.1c00096
CANAVIEIRA, LUCIANA MORAIS ; BRASIL, EDIKARLOS MACEDO ; SILVA, THIAGO DE MELO E ; BORGES, ROSIVALDO DOS SANTOS ; SILVA, JOSÉ ROGÉRIO ARAÚJO ; Lameira, Jerônimo ; BERNHARDT, PAUL V. ; WILLIAMS, CRAIG M. ; ALVES, Cláudio Nahum . Experimental and theoretical approaches for the development of 4H-Chromene derivatives as inhibitors of tyrosinase. MOLECULAR SIMULATION, 2021. DOI: http://dx.doi.org/10.1080/08927022.2021.1926455
SANTANA, KAUÊ ; DO NASCIMENTO, LIDIANE DINIZ ; LIMA E LIMA, ANDERSON ; DAMASCENO, VINÍCIUS ; NAHUM, CLAUDIO ; BRAGA, RODOLPHO C. ; Lameira, Jerônimo . Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products. Frontiers in Chemistry, 2021. DOI: http://dx.doi.org/10.3389/fchem.2021.662688
BONATTO, VINÍCIUS ; SHAMIM, ANWAR ; ROCHO, FERNANDA DOS R. ; LEITÃO, ANDREI ; LUQUE, F. JAVIER ; Lameira, Jerônimo ; MONTANARI, CARLOS A. . Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. Journal of Chemical Information and Modeling, 2021. DOI: http://dx.doi.org/10.1021/acs.jcim.1c00515
DE O. ARAÚJO, JÉSSICA ; PINHEIRO, SILVANA ; ZAMORA, WILLIAM J. ; ALVES, Cláudio Nahum ; Lameira, Jerônimo ; Lima, Anderson H. . Structural, energetic and lipophilic analysis of SARS-CoV-2 non-structural protein 9 (NSP9). Scientific Reports, 2021. DOI: http://dx.doi.org/10.1038/s41598-021-02366-0
DA COSTA, CLAUBER HENRIQUE SOUZA ; DOS SANTOS, ALBERTO M. ; ALVES, Cláudio Nahum ; MARTÍ, SÉRGIO ; Moliner, Vicent ; SANTANA, KAUÊ ; Lameira, Jerônimo . Assessment of thePETaseconformational changes induced by poly(ethylene terephthalate) binding. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATIC, 2021. DOI: http://dx.doi.org/10.1002/prot.26155
Silva, José Rogério A.; KRUGER, HENDRIK G. ; MOLFETTA, FÁBIO A. . Drug repurposing and computational modeling for discovery of inhibitors of the main protease (M ) of SARS-CoV-2. RSC Advances, 2021. DOI: https://doi.org/10.1021/acs.biochem.2c00120
SOUZA, ANDRÉ ; CARDOSO, FÁBIO ; MARTINS, LUCAS ; ALVES, CLÁUDIO ; SILVA, JOSÉ ; MOLFETTA, FÁBIO . Molecular Modelling Study of Heteroarylamide/Sulfonamide Compounds with Antitrypanosomal Activity. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 2021. DOI: https://dx.doi.org/10.21577/0103-5053.20200158
CANAVIEIRA, LUCIANA MORAIS ; BRASIL, EDIKARLOS MACEDO ; SILVA, THIAGO DE MELO E ; BORGES, ROSIVALDO DOS SANTOS ; SILVA, JOSÉ ROGÉRIO ARAÚJO ; Lameira, Jerônimo ; BERNHARDT, PAUL V. ; WILLIAMS, CRAIG M. ; Alves, Cláudio Nahum . Experimental and theoretical approaches for the development of 4H-Chromene derivatives as inhibitors of tyrosinase. MOLECULAR SIMULATION, 2021. DOI: https://doi.org/10.1080/08927022.2021.1926455
PEREIRA, PAULO RICARDO MORAES ; ARAÚJO, JÉSSICA DE OLIVEIRA ; Silva, José Rogério A. ; Alves, Cláudio Nahum ; LAMEIRA, JERONIMO ; LIMA, ANDERSON . Exploring chloride selectivity and halogenase regioselectivity of the SalL enzyme through QM/MM modeling. Journal of Chemical Information and Modeling, 2021. DOI: https://doi.org/10.1021/acs.jcim.9b01079
SOUSA, KELLY ROBERTA DE ; SOUZA, MILENA COSTA ; CONCEIÇÃO, JOICE MENESES DA ; CORDEIRO, GABRIELA RENATA CABRAL ; SANTOS, BEATRIZ DE LIMA ; FERREIRA, TARCISIO DA CONCEIÇÃO ; MARTINS, LUCAS DE SOUSA ; CABRAL, ANA CRISTINA DE SOUZA . Avaliação do processo fermentativo do caldo de mandiocaba (Manihot esculenta crantz) para produção de etanol. CONJECTURAS, v. 21, p. 555-573, 2021. DOI: http://dx.doi.org/10.53660/CONJ-459-517
2020
SILVA, JOSÉ ROGÉRIO A. ; CIANNI, LORENZO ; ARAUJO, DEBORAH ; BATISTA, PEDRO HENRIQUE JATAI ; DE VITA, DANIELA ; ROSINI, FABIANA ; LEITÃO, ANDREI ; Lameira, Jerônimo ; MONTANARI, CARLOS A. . Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism. Journal of Chemical Information and Modeling, 2020. DOI: http://dx.doi.org/10.1021/acs.jcim.9b01138
DA COSTA, CLAUBER H. S. ; BONATTO, VINÍCIUS ; DOS SANTOS, ALBERTO M. ; Lameira, Jerônimo ; LEITÃO, ANDREI ; MONTANARI, CARLOS A. . Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. Journal of Chemical Information and Modeling, 2020. DOI: http://dx.doi.org/10.1021/acs.jcim.9b00847
PEREIRA, PAULO R. M. ; ARAÚJO, JÉSSICA DE O. ; SILVA, JOSÉ ROGÉRIO A. ; Alves, Cláudio N. ; Lameira, Jerônimo ; Lima, Anderson H. . Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling. Journal of Chemical Information and Modeling, 2020. DOI: https://doi.org/10.1021/acs.jcim.9b01079
CIANNI, LORENZO ; ROCHO, FERNANDA DOS REIS ; ROSINI, FABIANA ; BONATTO, VINÍCIUS ; RIBEIRO, JEAN F.R. ; Lameira, Jerônimo ; LEITÃO, ANDREI ; SHAMIM, ANWAR ; MONTANARI, CARLOS A. . Optimization strategy of single-digit nanomolar cross-class inhibitors of mammalian and protozoa cysteine proteases. BIOORGANIC CHEMISTRY, 2020. DOI: https://doi.org/10.1016/j.bioorg.2020.104039
MARTINS, LUCAS SOUSA ; Lameira, Jerônimo ; Kruger, Hendrik G. ; ALVES, Cláudio Nahum ; SILVA, JOSÉ ROGÉRIO A. . Evaluating the Performance of a Non-Bonded Cu2+ Model Including Jahn−Teller Effect into the Binding of Tyrosinase Inhibitors. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2020. DOI: https://doi.org/10.3390/ijms21134783
RIBEIRO, JEAN F.R. ; CIANNI, LORENZO ; LI, CHAN ; WARWICK, THOMAS G. ; DE VITA, DANIELA ; ROSINI, FABIANA ; DOS REIS ROCHO, FERNANDA ; MARTINS, FELIPE C.P. ; KENNY, PETER W. ; LAMEIRA, JERONIMO ; LEITÃO, ANDREI ; EMSLEY, JONAS ; MONTANARI, CARLOS A. . Crystal structure of Leishmania mexicana cysteine protease B in complex with a high-affinity azadipeptide nitrile inhibitor. BIOORGANIC & MEDICINAL CHEMISTRY, 2020. DOI: https://doi.org/10.1016/j.bmc.2020.115743
BONATTO, VINICIUS ; BATISTA, PEDRO HENRIQUE JATAI ; CIANNI, LORENZO ; DE VITA, DANIELA ; SILVA, DANIEL G. ; CEDRON, RODRIGO ; TEZUKA, DAIANE Y. ; DE ALBUQUERQUE, SÉRGIO ; MORAES, CAROLINA BORSOI ; FRANCO, CAIO HADDAD ; Lameira, Jerônimo ; LEITÃO, ANDREI ; MONTANARI, CARLOS A. . On the intrinsic reactivity of highly potent trypanocidal cruzain inhibitors. RSC Medicinal Chemistry, 2020. DOI: https://doi.org/10.1039/D0MD00097C
APOSTOLOS, ALEXIS J. ; NELSON, JULIA M. ; SILVA, JOSÉ ROGÉRIO A. ; Lameira, Jerônimo ; ACHIMOVICH, ALECIA M. ; GAHLMANN, ANDREAS ; Alves, Cláudio N. ; PIRES, MARCOS M. . Facile Synthesis and Metabolic Incorporation of m -DAP Bioisosteres Into Cell Walls of Live Bacteria. ACS Chemical Biology, 2020. DOI: https://pubs.acs.org/doi/10.1021/acschembio.0c00618
SIQUEIRA, ROBSON ; Lameira, Jerônimo . Renewable Energies as Experimental Practices in Physics Teachingin the Education ofYouth and Adults. INTERNATIONAL JOURNAL OF ADVANCED ENGINEERING RESEARCH AND SCIENCE, 2020. DOI: https://dx.doi.org/10.22161/ijaers.710.33
FONSECA, EMILY C. M. ; DA COSTA, KAUÊ S. ; Lameira, Jerônimo ; ALVES, Cláudio Nahum ; Lima, Anderson H. . Investigation of the target-site resistance of EPSP synthase mutants P106T and T102I/P106S against glyphosate. RSC Advances, 2020. DOI: https://doi.org/10.1039/D0RA09061A
PINHEIRO, VANESSA MARTINS FERNANDES ; Lameira, Jerônimo da Silva ; PINHEIRO, DANIEL AUGUSTO DE ANDRADE ; CARDOSO, ERIKA DÁVILA ; FREITAS, TAMILY ALENCAR FONTES DE . Analysis of the Management of disposal of Antibiotics in Health Units in Amazonas. INTERNATIONAL JOURNAL OF ADVANCED ENGINEERING RESEARCH AND SCIENCE, 2020. DOI: https://dx.doi.org/10.22161/ijaers.710.25
COSTA, CLAUBER HENRIQUE SOUZA DA ; BICHARA, TED WILSON ; GOMES, GUELBER CARDOSO ; DOS SANTOS, ALBERTO MONTEIRO ; DA COSTA, KAUÊ SANTANA ; LIMA, ANDERSON HENRIQUE LIMA E ; ALVES, Cláudio Nahum ; Lameira, Jerônimo . Unraveling the conformational dynamics of glycerol 3-phosphate dehydrogenase, a nicotinamide adenine dinucleotide-dependent enzyme of Leishmania mexicana. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020. DOI: https://doi.org/10.1080/07391102.2020.1742206
QUEIROZ, AMANDA PÂMELA SANTOS ; FREITAS, MANOLO CLEITON COSTA ; Silva, José Rogério A. ; LIMA, ANDERSON BENTES ; SAWADA, LEILA ; MARTINS MONTEIRO, RAYAN FIDEL ; DE FREITAS, ANA CAROLINA GOMES ALBUQUERQUE ; MAUÉS, LUÍS ANTÔNIO LOUREIRO ; ARRUDA, ALBERTO CARDOSO ; SILVA, MILTON NASCIMENTO ; MAIA, CRISTIANE SOCORRO FERRAZ ; FONTES-JÚNIOR, ENÉAS ANDRADE ; DO NASCIMENTO, JOSÉ LUIZ M. ; ARRUDA, MARA SILVIA P. ; BASTOS, GILMARA N. T. . Pellucidin A promotes antinociceptive activity by peripheral mechanisms inhibiting COX-2 and NOS: In vivo and in silico study. PLoS On, 2020. DOI: https://doi.org/10.1371/journal.pone.0238834
DE OLIVEIRA, MAYCON D.; DE O. ARAÚJO, JÉSSICA ; GALÚCIO, JOÃO M.P. ; SANTANA, KAUÊ ; LIMA, ANDERSON H. . Targeting shikimate pathway: in silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2020. DOI: http://dx.doi.org/10.1016/j.jmgm.2020.107735
RIBEIRO, FLÁVIO VINÍCIUS DA SILVA; ANUNCIAÇÃO, EDUARDA LETICIA SANTOS DA ; CORRÊA, SOLANGE MARIA VINAGRE ; MIRANDA, RICARDO MORAIS DE . ANÁLISE DO POTENCIAL DE INTERAÇÃO ISRS-CNT / ANALYSIS OF THE POTENTIAL FOR ISRS-CNT INTERACTION. Brazilian Journal of Development, v. 6, p. 70867-70874, 2020. DOI: http://dx.doi.org/10.34117/bjdv6n9-509