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Discovering New Tyrosinase Inhibitors by Using In Silico Modelling, Molecular Docking, and Molecular Dynamics [PDF]

Pharmaceuticals
Background/Objectives: This study was used in silico modelling to search for potential tyrosinase protein inhibitors from a database of different core structures for IC50 prediction. Methods: Four machine learning algorithms and topographical descriptors
Kevin A. OréMaldonado +4 more
doaj +2 more sources

The Synergy between Glutathione and Phenols—Phenolic Antioxidants Repair Glutathione: Closing the Virtuous Circle—A Theoretical Insight

Antioxidants, 2023
Glutathione (GSH) and phenols are well-known antioxidants, and previous research has suggested that their combination can enhance antioxidant activity.
Mirzam Carreon-Gonzalez, Juan Raúl Alvarez-Idaboy +1 more
doaj +1 more source

New Insights on Glutathione’s Supramolecular Arrangement and Its In Silico Analysis as an Angiotensin-Converting Enzyme Inhibitor

Molecules, 2022
Angiotensin-converting enzyme (ACE) inhibitors are one of the most active classes for cardiovascular diseases and hypertension treatment. In this regard, developing active and non-toxic ACE inhibitors is still a continuous challenge.
Antônio S. N. Aguiar +6 more
doaj +1 more source

Cristalogénesis biológica y cristalografía en la elucidación de la estructura tridimensional de las proteínas. Revisión narrativa

Ciencia, Tecnología y Salud, 2022
La obtención de información estructural tridimensional de una proteína es de suma importancia en campos tan variados como la bioquímica funcional, las ciencias de materiales o biomédicas.
Omar E. Vélasquez-González, Luis Amézquita-Morataya +1 more
doaj +1 more source

Experimental Resonances in Viscoelastic Microfluidics

Frontiers in Physics, 2021
Pulsatile flows of viscoelastic fluids are very important for lab-on-a-chip devices, because most biofluids have viscoelastic character and respond distinctively to different periodic forcing.
Pamela Vazquez-Vergara +5 more
doaj +1 more source

Historia de la química cuántica

Educación Química, 2018
Se recorren algunos aspectos históricos relevantes de la teoría cuántica (se inicia con algo de Max Planck, el modelo atómico de Niels Bohr y el descubrimiento del espín).
Andoni Garritz
doaj +1 more source

Historia de la química cuántica

Educación Química, 2015
Se recorren algunos aspectos históricos relevantes de la teoría cuántica (se inicia con algo de MaxPlanck, el modelo atómico de Niels Bohr y el descubrimiento del espín). Se continúa con la aportaciónde la mecánica cuántica de Werner Heisenberg (Mecánica
Andoni Garritz
doaj +1 more source

A Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime

Molecules, 2022
The C–X bond cleavage in different methyl halides (CH3X; X = Cl, Br, I) mediated by 5,6-dimethylbenzimidazole-bis(dimethylglyoximate)cobalt(II) (CoIICbx) was theoretically investigated in the present work. An SN2-like mechanism was considered to simulate
Luis E. Seijas +5 more
doaj +1 more source

Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide

Frontiers in Chemistry, 2022
Graphical ...
Maricruz Rangel-Galván +4 more
doaj +1 more source

Estudio teórico de endocanabinoides análogos a anandamida

Revista Científica, 2013
A partir de métodos computacionales, se estudió un total de 90 reacciones diseñadas por el grupo de investigación de farmoquímica de la UPTC cuya finalidad es la síntesis y determinación de posible actividad farmacológica de derivados de la anandamida en
Luis Carlos García Sánchez +2 more
doaj +1 more source

dft
molecular dynamics
medicine

molecular docking