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