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25 results on '"Echevarria, Áurea"'

11. Fluorine Atoms on C6H5-Corrole Affect the Interaction with Mpro and PLpro Proteases of SARS-CoV-2: Molecular Docking and 2D-QSAR Approaches

Author

Chaves, Otávio Augusto, primary, Rodrigues-Santos, Cláudio Eduardo, additional, Echevarria, Áurea, additional, Sacramento, Carolina Q., additional, Fintelman-Rodrigues, Natalia, additional, Temerozo, Jairo R., additional, Castro-Faria-Neto, Hugo Caire, additional, and Souza, Thiago Moreno Lopes e, additional

Published
2022
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15. Fluorine Atoms on C 6 H 5 -Corrole Affect the Interaction with M pro and PL pro Proteases of SARS-CoV-2: Molecular Docking and 2D-QSAR Approaches.

Author

Chaves, Otávio Augusto, Rodrigues-Santos, Cláudio Eduardo, Echevarria, Áurea, Sacramento, Carolina Q., Fintelman-Rodrigues, Natalia, Temerozo, Jairo R., Castro-Faria-Neto, Hugo Caire, and Souza, Thiago Moreno Lopes e

Subjects
SARS-CoV-2, MOLECULAR docking, METALLOPORPHYRINS, FLUORINE
Abstract

The chymotrypsin-like cysteine protease (3CLpro, also known as main protease—Mpro) and papain-like protease (PLpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) have been used as the main targets for screening potential synthetic inhibitors for posterior in vitro evaluation of the most promising compounds. In this sense, the present work reports for the first time the evaluation of the interaction between Mpro/PLpro with a series of 17 porphyrin analogues-corrole (C1), meso-aryl-corrole (C2), and 15 fluorinated-meso-aryl-corrole derivatives (C3–C17) via molecular docking calculations. The impact of fluorine atoms on meso-aryl-corrole structure was also evaluated in terms of binding affinity and physical-chemical properties by two-dimensional quantitative structure–activity relationship (2D-QSAR). The presence of phenyl moieties increased the binding capacity of corrole for both proteases and depending on the position of fluorine atoms might impact positively or negatively the binding capacity. For Mpro the para-fluorine atoms might decrease drastically the binding capacity, while for PLpro there was a certain increase in the binding affinity of fluorinated-corroles with the increase of fluorine atoms into meso-aryl-corrole structure mainly from tri-fluorinated insertions. The 2D-QSAR models indicated two separated regions of higher and lower affinity for Mpro:C1–C17 based on dual electronic parameters (σI and σR), as well as one model was obtained with a correlation between the docking score value of Mpro:C2–C17 and the corresponding 13C nuclear magnetic resonance (NMR) chemical shifts of the sp2 carbon atoms (δC-1 and δC-2) of C2–C17. Overall, the fluorinated-meso-aryl-corrole derivatives showed favorable in silico parameters as potential synthetic compounds for future in vitro assays on the inhibition of SARS-CoV-2 replication. [ABSTRACT FROM AUTHOR]

Published
2022
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18. In vitro Analysis of the Interaction between Human Serum Albumin and Semi-Synthetic Clerodanes

Author

Chaves, Otávio A., Echevarria, Áurea, Esteves-Souza, Andressa, Maciel, Maria A. M., and Netto-Ferreira, José C.

Subjects
spectroscopy, trans-dehydrocrotonin derivatives, human serum albumin, molecular docking, Croton cajucara
Abstract

The interaction between HSA and two semi-synthetic potential anti-cancer agents derived from trans -dehydrocrotonin-methyl-hydrazone (MHDCTN) and phenyl-hydrazone (PHDCTN) was evaluated under physiological conditions at 296, 303 and 310 K by multi-spectroscopic techniques and molecular docking calculations. Steady state fluorescence quenching indicated a ground state association (static quenching) for both samples; however, the quenching induced by PHDCTN was not essentially static and can be accompanied by a dynamic quenching mechanism. The binding is strong (modified Stern-Volmer binding constant (Ka) ca. 105 M-1), causing a very weak perturbation on the secondary structure of the protein and there is just one main binding site for both samples (Sudlow’s site I). Molecular docking results suggested hydrogen bonding and hydrophobic interactions as the main binding forces for both samples.

Published
2018

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