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Dive into the research topics where César A. Flores-Sandoval is active.

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Featured researches published by César A. Flores-Sandoval.


Chemico-Biological Interactions | 2014

QSAR, docking, dynamic simulation and quantum mechanics studies to explore the recognition properties of cholinesterase binding sites

José Correa-Basurto; M. Bello; M.C. Rosales-Hernández; M. Hernández-Rodríguez; Inés Nicolás-Vázquez; A. Rojo-Domínguez; J. Trujillo-Ferrara; René Miranda; César A. Flores-Sandoval

A set of 84 known N-aryl-monosubstituted derivatives (42 amides: series 1 and 2, and 42 imides: series 3 an 4, from maleic and succinic anhydrides, respectively) that display inhibitory activity toward both acetylcholinesterase and butyrylcholinesterase (ChEs) was considered for Quantitative structure-activity relationship (QSAR) studies. These QSAR studies employed docking data from both ChEs that were previously submitted to molecular dynamics (MD) simulations. Donepezil and galanthamine stereoisomers were included to analyze their quantum mechanics properties and for validating the docking procedure. Quantum parameters such as frontier orbital energies, dipole moment, molecular volume, atomic charges, bond length and reactivity parameters were measured, as well as partition coefficients, molar refractivity and polarizability were also analyzed. In order to evaluate the obtained equations, four compounds: 1a (4-oxo-4-(phenylamino)butanoic acid), 2a ((2Z)-4-oxo-4-(phenylamino)but-2-enoic acid), 3a (2-phenylcyclopentane-1,3-dione) and 4a (2-phenylcyclopent-4-ene-1,3-dione) were employed as independent data set, using only equations with r(m(test))²>0.5. It was observed that residual values gave low value in almost all series, excepting in series 1 for compounds 3a and 4a, and in series 4 for compounds 1a, 2a and 3a, giving a low value for 4a. Consequently, equations seems to be specific according to the structure of the evaluated compound, that means, series 1 fits better for compound 1a, series 3 or 4 fits better for compounds 3a or 4a. Same behavior was observed in the butyrylcholinesterase (BChE). Therefore, obtained equations in this QSAR study could be employed to calculate the inhibition constant (Ki) value for compounds having a similar structure as N-aryl derivatives described here. The QSAR study showed that bond lengths, molecular electrostatic potential and frontier orbital energies are important in both ChE targets. Docking studies revealed that despite the multiple conformations obtained through MD simulations on both ChEs, the ligand recognition properties were conserved. In fact, the complex formed between ChEs and the best N-aryl compound reproduced the binding mode experimentally reported, where the ligand was coupled into the choline-binding site and stabilized through π-π interactions with Trp82 or Trp86 for BChE and AChE, respectively, suggesting that this compound could be an efficient inhibitor and supporting our model.


Journal of Dispersion Science and Technology | 2018

Triblock copolymers functionalized with quaternary ammonium salts as dehydrating agents for heavy and extra-heavy crude oils

Edgar B. Zamora; Flavio Vázquez; Edgar Hernández; Fernando Allende Álvarez; Gerardo Zavala; Alfonso López; César A. Flores-Sandoval

ABSTRACT Block copolymers PEO-PPO-PEO α,ω-functionalized with tertiary aliphatic or aromatic amines were synthesized to obtain a new type of ammonium salt. The compounds were evaluated as demulsifying agents in extra-heavy and heavy Mexican crude oils, 7.5° and 17.8° API. The grafting at the copolymer ends with trioctylamine and quinoline demonstrated to be the best functionalization for increasing the demulsifying efficiency in both crude oils. It was evidenced, for copolymers functionalized with aliphatic amines, that the length of the alkyl chain of the amine plays an important role in the potential to remove emulsified water. Furthermore, it was observed that higher positive value of log P parameter has a strong correlation with the performance of block copolymers functionalized with aliphatic amines. In the case of aromatic amines, the atomic charge of nitrogen proved to be an important factor to provoke the coalescence of the water drops. Finally, the molecular mass of block copolymer was also evaluated, showing that copolymers with higher are more efficient to remove the water from crude oils with huge amounts of asphaltenes. GRAPHICAL ABSTRACT


European Journal of Medicinal Chemistry | 2007

Docking and quantum mechanic studies on cholinesterases and their inhibitors

José Correa-Basurto; César A. Flores-Sandoval; Jesús Marín-Cruz; Arturo Rojo-Domínguez; L. Michel Espinoza-Fonseca; José G. Trujillo-Ferrara


Journal of Molecular Structure | 2008

Theoretical and experimental studies of the initiator influence on the anionic ring opening polymerization of propylene oxide

Gabriel Cendejas; César A. Flores-Sandoval; Nelson Huitrón; Rafael Herrera; Luis S. Zamudio-Rivera; Hiram I. Beltrán; Flavio Vázquez


Journal of Molecular Structure-theochem | 2005

Theoretical study of aryl succinic and maleic acid derivatives

César A. Flores-Sandoval; I.P. Zaragoza; V.F. Marañón-Ruiz; José Correa-Basurto; J. Trujillo-Ferrara


Journal of Molecular Structure-theochem | 2007

Theoretical study of heme derivatives under DFT calculations

Martha Cecilia Rosales-Hernández; José Correa-Basurto; César A. Flores-Sandoval; Jesús Marín-Cruz; E. Torres; J. Trujillo-Ferrara


Green Chemistry | 2010

Molecular design and QSAR study of low acute toxicity biocides with 4,4′-dimorpholyl-methane core obtained by microwave-assisted synthesis

Raúl Hernández-Altamirano; Violeta Y. Mena-Cervantes; Sandra Pérez-Miranda; Francisco J. Fernández; César A. Flores-Sandoval; Victor Barba; Hiram I. Beltrán; Luis S. Zamudio-Rivera


Arabian Journal of Chemistry | 2017

Experimental and theoretical study of bifunctionalized PEO–PPO–PEO triblock copolymers with applications as dehydrating agents for heavy crude oil

César A. Flores-Sandoval; Laura V. Castro; Eugenio A. Flores; Fernando Allende Álvarez; Antonieta García-Murillo; Alfonso López; J.G. Hernández-Cortez; Flavio Vázquez


Medicinal Chemistry Research | 2016

Fluorine-containing benzothiazole as a novel trypanocidal agent: design, in silico study, synthesis and activity evaluation

Roberto I. Cuevas-Hernández; José Correa-Basurto; César A. Flores-Sandoval; Itzia I. Padilla-Martínez; Benjamín Nogueda-Torres; María de Lourdes Villa-Tanaca; Feliciano Tamay-Cach; Juan J. Nolasco-Fidencio; José G. Trujillo-Ferrara


Chemico-Biological Interactions | 2005

10) Ex vivo anticholinesterase activity of benzoic acid derivatives

José Correa-Basurto; Judith Espinosa-Raya; Iván Vázquez-Alcántara; César A. Flores-Sandoval; José G. Trujillo-Ferrara

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Dive into the César A. Flores-Sandoval's collaboration.

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José Correa-Basurto

Instituto Politécnico Nacional

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Flavio Vázquez

Mexican Institute of Petroleum

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J. Trujillo-Ferrara

Instituto Politécnico Nacional

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Luis S. Zamudio-Rivera

Mexican Institute of Petroleum

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Alfonso López

Mexican Institute of Petroleum

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Jesús Marín-Cruz

Mexican Institute of Petroleum

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Victor Barba

Universidad Autónoma del Estado de Morelos

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