Výsledky vyhledávání - "Diana S. Gesto"

Akademický článek

An Atomic-Level Perspective of HMG-CoA-Reductase: The Target Enzyme to Treat Hypercholesterolemia

Autor: Diana S. Gesto, Carlos M. S. Pereira, Nuno M. F. S. Cerqueira, Sérgio F. Sousa

Publikováno v: Molecules, Vol 25, Iss 17, p 3891 (2020)

This review provides an updated atomic-level perspective regarding the enzyme 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMG-CoAR), linking the more recent data on this enzyme with a structure/function interpretation. This enzyme catalyzes one

Externí odkaz: https://doaj.org/article/3e60b7dbee53428da7e73e9e03849fcf

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Toward the Mechanistic Understanding of Enzymatic CO2 Reduction

Autor: Maria João Romão, Diana S. Gesto, Inês A. C. Pereira, Bruno Guigliarelli, Teresa Santos-Silva, Cláudia Mourato, Marino F. A. Santos, Ana Rita Oliveira, Cristiano Mota, Renato M. Domingos

Publikováno v: Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP
ACS Catalysis
ACS Catalysis, American Chemical Society, 2020, 10 (6), pp.3844-3856. ⟨10.1021/acscatal.0c00086⟩
ACS Catalysis, 2020, 10 (6), pp.3844-3856. ⟨10.1021/acscatal.0c00086⟩

SFRH/BD/116515/2014 PTDC/BBB-EBB/2723/2014 UID/Multi/04378/2019 grant agreement number 810856 Reducing CO2 is a challenging chemical transformation that biology solves easily, with high efficiency and specificity. In particular, formate dehydrogenase

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e89a60d95ce373e051103a283efb1607

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Benchmark of Density Functionals for the Calculation of the Redox Potential of Fe3+/Fe2+ Within Protein Coordination Shells

Autor: Risnita Vicky Listyarini, Pedro Paiva, Diana S. Gesto, Maria J. Ramos, Pedro A. Fernandes

Publikováno v: Frontiers in Chemistry, Vol 7 (2019)

Iron is a very important transition metal often found in proteins. In enzymes specifically, it is often found at the core of reaction mechanisms, participating in the reaction cycle, more often than not in oxidation/reduction reactions, where it cycl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a323acd370a60d001bbf33f5818d4a43
https://www.frontiersin.org/article/10.3389/fchem.2019.00391/full

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Cholesterol Biosynthesis: A Mechanistic Overview

Autor: Cátia Moreira, Nuno M. F. S. A. Cerqueira, Hari N. Moorthy, Eduardo F. Oliveira, Diana S. Gesto, Diogo Santos-Martins, Maria J. Ramos, Pedro A. Fernandes

Publikováno v: Biochemistry. 55(39)

Cholesterol is an essential component of cell membranes and the precursor for the synthesis of steroid hormones and bile acids. The synthesis of this molecule occurs partially in a membranous world (especially the last steps), where the enzymes, subs

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f98a5c7eea000c66a7c9b6b1e15461e
https://pubmed.ncbi.nlm.nih.gov/27604037

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Receptor-based virtual screening protocol for drug discovery

Autor: Eduardo F. Oliveira, Sérgio F. Sousa, Maria J. Ramos, Natércia F. Brás, Nuno M. F. S. A. Cerqueira, Diogo Santos-Martins, Diana S. Gesto, Pedro A. Fernandes

Publikováno v: Archives of biochemistry and biophysics. 582

Computational aided drug design (CADD) is presently a key component in the process of drug discovery and development as it offers great promise to drastically reduce cost and time requirements. In the pharmaceutical arena, virtual screening is normal

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b56bc1842d2766c14f2a2b55baff8fa
https://pubmed.ncbi.nlm.nih.gov/26045247

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Discovery of new druggable sites in the anti-cholesterol target HMG-CoA reductase by computational alanine scanning mutagenesis

Autor: Diana S. Gesto, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes, Maria J. Ramos

Publikováno v: Journal of molecular modeling. 20(4)

The enzyme 3-hydroxy-3-methyl-glutaryl-CoA reductase (HMG-CoA-R) is the fundamental target for the treatment of hypercholesterolemia nowadays. The HMG-CoA-R clinical active site inhibitors (statins) are among the most widespread and profitable drugs

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d3cffbbff8e1b3aa885b1b9cee075ee
https://pubmed.ncbi.nlm.nih.gov/24671303

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Unraveling the enigmatic mechanism of L-asparaginase II with QM/QM calculations

Autor: Diana S. Gesto, Pedro A. Fernandes, Maria J. Ramos, Nuno M. F. S. A. Cerqueira

Publikováno v: Journal of the American Chemical Society. 135(19)

In this paper, we have studied the catalytic mechanism of L-asparaginase II computationally. The reaction mechanism was investigated using the ONIOM methodology. For the geometry optimization we used the B3LYP/6-31G(d):AM1 level of theory, and for th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2893062bd725d4aa94dae8c84cbf888a
https://pubmed.ncbi.nlm.nih.gov/23544711

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Gemcitabine: a critical nucleoside for cancer therapy

Autor: Maria J. Ramos, Diana S. Gesto, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes

Publikováno v: Current medicinal chemistry. 19(7)

Gemcitabine (dFdC, 2',2'-difluorodeoxycytidine) is a deoxycytidine nucleoside analogue of deoxycytidine in which two fluorine atoms have been inserted into the deoxyribose ring. Like other nucleoside analogues, gemcitabine is a prodrug. It is inactiv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b847805db6fd4156891b8be7b7943955
https://pubmed.ncbi.nlm.nih.gov/22257063

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