Discovery of RTA ricin subunit inhibitors: a computational study using PM7 quantum chemical method and steered molecular dynamics
Author(s): Chaves, E. J. F. ; Cruz, L. E. G. ; Padilha, I. Q. M. ; Silveira, C. H. ; Araujo, D. A. M. ; Rocha, G. B.
Source: Journal of Biomolecular Structure and Dynamics
DOI: 10.1080/07391102.2021.1878058

​

A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers
Author(s): Rocha, Rafael E. O. ; Chaves, Elton J. F. ; Fischer, Pedro H. C. ; Costa, Leon S. C. ; Grillo, Igor Barden ; da Cruz, Luiz E. G. ; Guedes, Fabiana C. ; da Silveira, Carlos H. ; Scotti, Marcus T. ; Camargo, Alex D. ; Machado, Karina S. ; Werhli, Adriano V. ; Ferreira, Rafaela S. ; Rocha, Gerd B. ; de Lima, Leonardo H. F.
Source: Journal of Biomolecular Structure and Dynamics
DOI: 10.1080/07391102.2021.1924271

 

Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors
Author(s): Rocha-Santos, Acassio ; Chaves, Elton José Ferreira ; Grillo, Igor Barden ; de Freitas, Amanara Souza ; Araújo, Demétrius Antônio Machado ; Rocha, Gerd Bruno
Source: ACS Omega
DOI: 10.1021/acsomega.0c02588

 

Spectroscopic Characterization, DFT Calculations and Preliminary Antifungal Activity of New Piperine Derivatives
Author(s): Souza JR., Joselito ; Martins, Evandro ; Souza, Helivaldo ; de Oliveira, Rafael ; Alves, Francinara ; Lima, Edeltrudes ; Cordeiro, Laísa ; Trindade, Emmely ; Lira, Bruno ; Rocha, Gerd ; de Athayde-Filho, Petronio ; Barbosa-Filho, José 
Source: Journal of the Brazilian Chemical Society
DOI: 10.21577/0103-5053.20200203

 

Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives
Author(s): Kaya, Yeliz ; Erça', Ay'e ; Serdaro'lu, Goncagül ; Kaya, Sava' ; Grillo, Igor Barden ; Rocha, Gerd Bruno 
Source: Journal of the Brazilian Chemical Society
DOI: 10.1016/j.molstruc.2021.131224
 

Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening
Author(s): de Oliveira, Osmair Vital; Rocha, Gerd B.; Paluch, Andrew S.;Costa, Luciano T.
Source: Journal of Biomolecular Structure and Dynamics

DOI: 10.1080/07391102.2020.1772885

​

​

​