In Silico Study towards Repositioning of FDA-Approved Drug Candidates for Anticoronaviral Therapy: Molecular Docking, Molecular Dynamics and Binding Free Energy Calculations
Qayed, Wesam S, Ferreira, Rafaela S, Silva, José Rogério A
Published in Molecules (Basel, Switzerland) (01.09.2022)
Published in Molecules (Basel, Switzerland) (01.09.2022)
Get full text
Journal Article
Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism
Silva, José Rogério A, Cianni, Lorenzo, Araujo, Deborah, Batista, Pedro Henrique Jatai, de Vita, Daniela, Rosini, Fabiana, Leitão, Andrei, Lameira, Jerônimo, Montanari, Carlos A
Published in Journal of chemical information and modeling (23.03.2020)
Published in Journal of chemical information and modeling (23.03.2020)
Get full text
Journal Article
Metabolic Processing of Selenium-Based Bioisosteres of meso-Diaminopimelic Acid in Live Bacteria
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.
Published in Biochemistry (Easton) (05.07.2022)
Published in Biochemistry (Easton) (05.07.2022)
Get full text
Journal Article
LDH-Indomethacin Nanoparticles Antitumoral Action: A Possible Coadjuvant Drug for Cancer Therapy
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
Published in Molecules (Basel, Switzerland) (17.07.2024)
Published in Molecules (Basel, Switzerland) (17.07.2024)
Get full text
Journal Article
Evaluating the Performance of a Non-Bonded Cu2+ Model Including Jahn−Teller Effect into the Binding of Tyrosinase Inhibitors
Martins, Lucas Sousa, Lameira, Jerônimo, Kruger, Hendrik G., Alves, Cláudio Nahum, Silva, José Rogério A.
Published in International journal of molecular sciences (06.07.2020)
Published in International journal of molecular sciences (06.07.2020)
Get full text
Journal Article
Facile Synthesis and Metabolic Incorporation of m‑DAP Bioisosteres Into Cell Walls of Live Bacteria
Apostolos, Alexis J, Nelson, Julia M, Silva, José Rogério A, Lameira, Jerônimo, Achimovich, Alecia M, Gahlmann, Andreas, Alves, Cláudio N, Pires, Marcos M
Published in ACS chemical biology (20.11.2020)
Published in ACS chemical biology (20.11.2020)
Get full text
Journal Article
Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach
Silva, José Rogério A, Urban, Jaime, Araújo, Edson, Lameira, Jerônimo, Moliner, Vicent, Alves, Cláudio Nahum
Published in International journal of molecular sciences (28.12.2021)
Published in International journal of molecular sciences (28.12.2021)
Get full text
Journal Article
Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations
Martins, Lucas Sousa, Gonçalves, Reinaldo W A, Moraes, Joana J S, Alves, Cláudio Nahum, Silva, José Rogério A
Published in Molecules (Basel, Switzerland) (23.11.2022)
Published in Molecules (Basel, Switzerland) (23.11.2022)
Get full text
Journal Article
Computational Analysis of SAM Analogs as Methyltransferase Inhibitors of nsp16/nsp10 Complex from SARS-CoV-2
Balieiro, Alessandra M, Anunciação, Eduarda L S, Costa, Clauber H S, Qayed, Wesam S, Silva, José Rogério A
Published in International journal of molecular sciences (12.11.2022)
Published in International journal of molecular sciences (12.11.2022)
Get full text
Journal Article
Catalytic Mechanism of L,D-Transpeptidase 2 from Mycobacterium tuberculosis Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs
Silva, José Rogério A, Roitberg, Adrian E, Alves, Cláudio Nahum
Published in Journal of chemical information and modeling (22.09.2014)
Published in Journal of chemical information and modeling (22.09.2014)
Get full text
Journal Article
Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling
Pereira, Paulo R. M, Araújo, Jéssica de O, Silva, José Rogério A, Alves, Cláudio N, Lameira, Jerônimo, Lima, Anderson H
Published in Journal of chemical information and modeling (24.02.2020)
Published in Journal of chemical information and modeling (24.02.2020)
Get full text
Journal Article
Pellucidin A promotes antinociceptive activity by peripheral mechanisms inhibiting COX-2 and NOS: In vivo and in silico study
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, Streicher, John M
Published in PloS one (17.09.2020)
Published in PloS one (17.09.2020)
Get full text
Journal Article
Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy study
Alves, Cláudio Nahum, Silva, José Rogério A, Roitberg, Adrian E
Published in Physical chemistry chemical physics : PCCP (21.07.2015)
Published in Physical chemistry chemical physics : PCCP (21.07.2015)
Get full text
Journal Article
Simulating the inhibition reaction of Mycobacterium tuberculosis L,D-transpeptidase 2 by carbapenems
Silva, José Rogério A, Govender, Thavendran, Maguire, Glenn E M, Kruger, Hendrik G, Lameira, Jerônimo, Roitberg, Adrian E, Alves, Cláudio Nahum
Published in Chemical communications (Cambridge, England) (14.08.2015)
Published in Chemical communications (Cambridge, England) (14.08.2015)
Get full text
Journal Article
Antifungal activity and computational study of constituents from Piper divaricatum essential oil against Fusarium infection in black pepper
da Silva, Joyce Kelly R, Silva, José Rogério A, Nascimento, Soelange B, da Luz, Shirlley F M, Meireles, Erisléia N, Alves, Cláudio N, Ramos, Alessandra R, Maia, José Guilherme S
Published in Molecules (Basel, Switzerland) (01.11.2014)
Published in Molecules (Basel, Switzerland) (01.11.2014)
Get full text
Journal Article
QM/MM Study of the Fosfomycin Resistance Mechanism Involving FosB Enzyme
Lima, Anderson H, Silva, José Rogério A, Alves, Cláudio Nahum, Lameira, Jerônimo
Published in ACS omega (18.05.2021)
Published in ACS omega (18.05.2021)
Get full text
Journal Article
Combined Kinetic Studies and Computational Analysis on Kojic Acid Analogs as Tyrosinase Inhibitors
Lima, Carlyle, Silva, José, de Tássia Carvalho Cardoso, Érica, Silva, Edilene, Lameira, Jerônimo, do Nascimento, José, do Socorro Barros Brasil, Davi, Alves, Cláudio
Published in Molecules (Basel, Switzerland) (01.07.2014)
Published in Molecules (Basel, Switzerland) (01.07.2014)
Get full text
Journal Article
Assessment of host-guest molecular encapsulation of eugenol using β-cyclodextrin
de Freitas, Camila Auad Beltrão, Costa, Clauber Henrique Souza, da Costa, Kauê Santana, da Paz, Simone Patrícia Aranha, Silva, José Rogério A, Alves, Cláudio Nahum, Lameira, Jerônimo
Published in Frontiers in chemistry (09.01.2023)
Published in Frontiers in chemistry (09.01.2023)
Get full text
Journal Article
Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives
Alencar, Nelson Alberto N. de, Sousa, Paulo Robson M, Silva, José Rogério A, Lameira, Jerônimo, Alves, Cláudio Nahum, Martí, Sergio, Moliner, Vicent
Published in Journal of chemical information and modeling (22.10.2012)
Published in Journal of chemical information and modeling (22.10.2012)
Get full text
Journal Article