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Article ; Online: A quantum chemical approach representing a new perspective concerning agonist and antagonist drugs in the context of schizophrenia and Parkinson's disease.

Ana Martínez / Ilich A Ibarra / Rubicelia Vargas

PLoS ONE, Vol 14, Iss 12, p e

2019 Volume 0224691

Abstract: Schizophrenia and Parkinson's disease can be controlled with dopamine antagonists and agonists. In order to improve the understanding of the reaction mechanism of these drugs, in this investigation we present a quantum chemical study of 20 antagonists ... ...

Abstract	Schizophrenia and Parkinson's disease can be controlled with dopamine antagonists and agonists. In order to improve the understanding of the reaction mechanism of these drugs, in this investigation we present a quantum chemical study of 20 antagonists and 10 agonists. Electron donor acceptor capacity and global hardness are analyzed using Density Functional Theory calculations. Following this theoretical approach, we provide new insights into the intrinsic response of these chemical species. In summary, antagonists generally prove to be better electron acceptors and worse electron donors than dopamine, whereas agonists present an electron donor-acceptor capacity similar to that of dopamine. The chemical hardness is a descriptor that captures the resistance of a chemical compound to change its number of electrons. Within this model, harder molecules are less polarizable and more stable systems. Our results show that the global hardness is similar for dopamine and agonists whilst antagonists present smaller values. Following the Hard and Soft Acid and Bases principle, it is possible to conclude that dopamine and agonists are hard bases while antagonists are soft acids, and this can be related to their activity. From the electronic point of view, we have evolved a new perspective for the classification of agonist and antagonist, which may help to analyze future results of chemical interactions triggered by these drugs.
Keywords	Medicine ; R ; Science ; Q
Subject code	541
Language	English
Publishing date	2019-01-01T00:00:00Z
Publisher	Public Library of Science (PLoS)
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2

Ponciano García-Gutiérrez / Rafael A. Zubillaga / Ilich A. Ibarra / Ana Martínez / Rubicelia Vargas / Jorge Garza

Computational and Structural Biotechnology Journal, Vol 19, Iss , Pp 4669-

2021 Volume 4675

Abstract: The extensive spread of COVID-19 in every continent shows that SARS-CoV-2 virus has a higher transmission rate than SARS-CoV virus which emerged in 2002. This results in a global pandemic that is difficult to control. In this investigation, we analyze ... ...

Abstract	The extensive spread of COVID-19 in every continent shows that SARS-CoV-2 virus has a higher transmission rate than SARS-CoV virus which emerged in 2002. This results in a global pandemic that is difficult to control. In this investigation, we analyze the interaction of N3 inhibitor and the main protease of SARS-CoV and SARS-CoV-2 by quantum chemistry calculations. Non-covalent interactions involved in these systems were studied using a model of 469 atoms. Density Functional Theory and Quantum Theory of Atoms in Molecules calculations lead us to the conclusion that non-conventional hydrogen bonds are important to describe attractive interactions in these complexes. The energy of these non-conventional hydrogen bonds represents more than a half of the estimated interaction energy for non-covalent contacts. This means that hydrogen bonds are crucial to correctly describe the bonds between inhibitors and the main proteases. These results could be useful for the design of new drugs, since non-covalent interactions are related to possible mechanisms of action of molecules used against these viruses.
Keywords	COVID-19 ; Non-covalent bonds ; Hydrogen bonds ; QTAIM ; DFT ; N3 complexes ; Biotechnology ; TP248.13-248.65
Subject code	540
Language	English
Publishing date	2021-01-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: New information of dopaminergic agents based on quantum chemistry calculations

Guillermo Goode-Romero / Ulrika Winnberg / Laura Domínguez / Ilich A. Ibarra / Rubicelia Vargas / Elisabeth Winnberg / Ana Martínez

Scientific Reports, Vol 10, Iss 1, Pp 1-

2020 Volume 13

Abstract: Abstract Dopamine is an important neurotransmitter that plays a key role in a wide range of both locomotive and cognitive functions in humans. Disturbances on the dopaminergic system cause, among others, psychosis, Parkinson’s disease and Huntington’s ... ...

Abstract	Abstract Dopamine is an important neurotransmitter that plays a key role in a wide range of both locomotive and cognitive functions in humans. Disturbances on the dopaminergic system cause, among others, psychosis, Parkinson’s disease and Huntington’s disease. Antipsychotics are drugs that interact primarily with the dopamine receptors and are thus important for the control of psychosis and related disorders. These drugs function as agonists or antagonists and are classified as such in the literature. However, there is still much to learn about the underlying mechanism of action of these drugs. The goal of this investigation is to analyze the intrinsic chemical reactivity, more specifically, the electron donor–acceptor capacity of 217 molecules used as dopaminergic substances, particularly focusing on drugs used to treat psychosis. We analyzed 86 molecules categorized as agonists and 131 molecules classified as antagonists, applying Density Functional Theory calculations. Results show that most of the agonists are electron donors, as is dopamine, whereas most of the antagonists are electron acceptors. Therefore, a new characterization based on the electron transfer capacity is proposed in this study. This new classification can guide the clinical decision-making process based on the physiopathological knowledge of the dopaminergic diseases.
Keywords	Medicine ; R ; Science ; Q
Subject code	541
Language	English
Publishing date	2020-12-01T00:00:00Z
Publisher	Nature Portfolio
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Biodiesel production from soybean and Jatropha oils using cesium impregnated sodium zirconate as a heterogeneous base catalyst

Torres-Rodríguez, Daniela A / Heriberto Pfeiffer / Ilich A. Ibarra / Issis C. Romero-Ibarra

Renewable energy. 2016 Aug., v. 93

2016

Abstract: Cesium modified sodium zirconate (Cs-Na2ZrO3) was prepared by ionic exchange from sodium zirconate (Na2ZrO3), which was synthesized via a solid state reaction. Both ceramics, i.e., pristine Na2ZrO3 and the Cs-Na2ZrO3, were used as basic heterogeneous ... ...

Abstract	Cesium modified sodium zirconate (Cs-Na2ZrO3) was prepared by ionic exchange from sodium zirconate (Na2ZrO3), which was synthesized via a solid state reaction. Both ceramics, i.e., pristine Na2ZrO3 and the Cs-Na2ZrO3, were used as basic heterogeneous catalysts in biodiesel production. Soybean and Jatropha oils were used as triglyceride sources for transesterification reactions. Parameters, such as catalyst concentration (between 0.5 and 3 wt%), reaction time, different methanol/vegetable oil molar ratios, and temperature of the reaction, were evaluated. The cesium cation influence was evaluated from the basic transesterification reactivity. The results showed that the introduction of cesium significantly modified the catalytic activity in biodiesel production. Cs enhanced the reaction kinetics in obtaining biodiesel and reduced the reaction time in comparison with pristine Na2ZrO3. The results showed that Cs-Na2ZrO3 as a basic heterogeneous catalyst exhibited the best fatty acid methyl esters (FAME) conversion for soybean oil (98.8%) at 1 wt%, 30:1 methanol/oil ratio, 65 °C, and 15 min. The best conditions for Jatropha oil (90.8%) were 3 wt%, 15:1 methanol/oil ratio, 65 °C, and 1 h. The impregnation of Na2ZrO3 with cesium represents a very exciting alternative heterogeneous base catalyst for biodiesel production.
Keywords	biodiesel ; catalysts ; catalytic activity ; cations ; ceramics ; cesium ; fatty acid methyl esters ; fuel production ; Jatropha ; methanol ; reaction kinetics ; sodium ; soybean oil ; soybeans ; temperature ; transesterification ; triacylglycerols ; vegetable oil
Language	English
Dates of publication	2016-08
Size	p. 323-331.
Publishing place	Elsevier Ltd
Document type	Article
ZDB-ID	2001449-1
ISSN	0960-1481
ISSN	0960-1481
DOI	10.1016/j.renene.2016.02.061
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Synthesis and Characterization of an SWCNT@HKUST‑1 Composite

Jonathan Cortés-Súarez / Vanessa Celis-Arias / Hiram I. Beltrán / Adriana Tejeda-Cruz / Ilich A. Ibarra / Josué E. Romero-Ibarra / Elí Sánchez-González / Sandra Loera-Serna

ACS Omega, Vol 4, Iss 3, Pp 5275-

Enhancing the CO2 Adsorption Properties of HKUST‑1

2019 Volume 5282

Keywords	Chemistry ; QD1-999
Language	English
Publishing date	2019-03-01T00:00:00Z
Publisher	American Chemical Society
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Synthesis of Pyrrolo[3,4- b ]pyridin-5-ones via Multicomponent Reactions and In Vitro–In Silico Studies Against SiHa, HeLa, and CaSki Human Cervical Carcinoma Cell Lines

Daniel Segura-Olvera / Ailyn N. García-González / Ivette Morales-Salazar / Alejandro Islas-Jácome / Yareli Rojas-Aguirre / Ilich A. Ibarra / Erik Díaz-Cervantes / Sofía Lizeth Alcaraz-Estrada / Eduardo González-Zamora

Molecules, Vol 24, Iss 14, p

2019 Volume 2648

Abstract: A series of 12 polysubstituted pyrrolo[3,4- b ]pyridin-5-ones were synthesized via a one-pot cascade process (Ugi−3CR/ aza Diels-Alder/ N -acylation/decarboxylation/dehydration) and studied in vitro using human epithelial cervical carcinoma SiHa, HeLa, ... ...

Abstract	A series of 12 polysubstituted pyrrolo[3,4- b ]pyridin-5-ones were synthesized via a one-pot cascade process (Ugi−3CR/ aza Diels-Alder/ N -acylation/decarboxylation/dehydration) and studied in vitro using human epithelial cervical carcinoma SiHa, HeLa, and CaSki cell line cultures. Three compounds of the series exhibited significative cytotoxicity against the three cell lines, with HeLa being the most sensitive one. Then, based on these results, in silico studies by docking techniques were performed using Paclitaxel as a reference and αβ-tubulin as the selected biological target. Worth highlighting is that strong hydrophobic interactions were observed between the three active molecules and the reference drug Paclitaxel, to the αβ-tubulin. In consequence, it was determined that hydrophobic−aromatic moieties of bioactive compounds and Paclitaxel play a key role in making stronger interactions to the ligand−target complex. A quantitative structure activity relationship (QSAR) study revealed that the six membered rings are the most significant molecular frameworks, being present in all proposed models for the in vitro-studied cell lines. Finally, also from the docking interpretation, a ligand-based pharmacophore model is proposed in order to find further potential polyheterocyclic candidates to bind stronger to the αβ-tubulin.
Keywords	pyrrolo[3,4- b ]pyridin-5-ones ; paclitaxel ; αβ-tubulin ; cervical cancer ; SiHa ; HeLa ; Caski ; molecular docking ; QSAR ; pharmacophore model ; Organic chemistry ; QD241-441
Subject code	540 ; 500
Language	English
Publishing date	2019-07-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Synthesis of New bis 1- and 5-Substituted 1 H -Tetrazoles via Huisgen-Type 1,3-Dipolar Cycloadditions

Roberto E. Blanco-Carapia / Julio C. Flores-Reyes / Yizrell Medina-Martínez / Perla Islas-Jácome / Diego Pérez-Martínez / Leticia Lomas-Romero / Ilich A. Ibarra / Alejandro Islas-Jácome / Eduardo González-Zamora

Proceedings, Vol 9, Iss 1, p

2019 Volume 32

Abstract: The synthesis and characterization of one symmetrical bis -1-substituted-1 H -tetrazole (69%) via a Huisgen-type 1,3-dipolar cycloaddition, as well as, one symmetrical aza -linked bis -5-substituted-1 H -tetrazole (57%) via a classic Huisgen 1,3-dipolar ... ...

Abstract	The synthesis and characterization of one symmetrical bis -1-substituted-1 H -tetrazole (69%) via a Huisgen-type 1,3-dipolar cycloaddition, as well as, one symmetrical aza -linked bis -5-substituted-1 H -tetrazole (57%) via a classic Huisgen 1,3-dipolar cycloaddition followed by a reductive aza -coupling under greener reaction conditions are described. The main reason behind these tetrazole-based ligands is to construct novel Metal-Organic Framework (MOF) architectures to evaluate their CO 2 capture properties under relative humidity conditions. It is worthy to note that both herein reported products have not been synthesized nor isolated, anywhere. Besides, the synthesis of new ligands to fabricate novel MOFs with potential application in environmental remediation has become a highly valued field of opportunity for synthetic chemists and materials engineers.
Keywords	Symmetrical bis-tetrazole-based ligands ; Huisgen 1,3-dipolar cycloadditions ; MOFs chemistry ; CO2 capture properties ; General Works ; A
Subject code	540
Language	English
Publishing date	2019-04-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Adsorption of 1-Propanol in the Channel-Like InOF-1 Metal–Organic Framework and Its Influence on the CO2 Capture Performances

Raziel Álvarez, J / Eduardo González-Zamora / Elí Sánchez-González / Guillaume Maurin / Ilich A. Ibarra / J. Antonio Zárate / Joelis Rodríguez-Hernández / Paulo G. M. Mileo

Journal of physical chemistry. 2018 Feb. 13, v. 122, no. 10

2018

Abstract: The n-PrOH adsorption properties of the one-dimensional-channel-like metal–organic framework InOF-1 were first explored and evidenced a high affinity for this host–guest system owing to the shape of the adsorption isotherms at a low relative pressure, ... ...

Abstract	The n-PrOH adsorption properties of the one-dimensional-channel-like metal–organic framework InOF-1 were first explored and evidenced a high affinity for this host–guest system owing to the shape of the adsorption isotherms at a low relative pressure, the presence of a hysteresis loop during the desorption process, and a relatively high isosteric heat of adsorption. Monte Carlo simulations revealed that this thermodynamic behavior is related to a preferential interaction between n-PrOH and the μ2-OH groups of the InOF-1 surface at low loading, whereas n-PrOH self-aggregates at higher guest concentration to first form dimers and then clusters. In complement to this thermodynamic exploration, the kinetics of n-PrOH were further characterized and the mobility of the guests was shown to be slow most probably due to the formation of these guest clusters. Finally, we revealed that in contrast to other solvents we have reported in the past, the n-PrOH confinement does not enhance the CO2 capture in InOF-1. This observation was supported by grand canonical Monte Carlo simulations. Finally, we observed that the filling of the micropores of InOF-1 by CO2 inhibits the adsorption of n-PrOH, demonstrating the absence of oversolubility of n-PrOH in the presence of CO2.
Keywords	1-propanol ; adsorption ; carbon dioxide ; complement ; coordination polymers ; desorption ; heat ; hysteresis ; micropores ; Monte Carlo method ; solvents ; sorption isotherms
Language	English
Dates of publication	2018-0213
Size	p. 5566-5577.
Publishing place	American Chemical Society
Document type	Article
ISSN	1932-7455
DOI	10.1021/acs.jpcc.8b00215
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Synthesis of Polyheterocyclic Pyrrolo[3,4-b]pyridin-5-ones via a One-Pot (Ugi-3CR/aza Diels-Alder/N-acylation/aromatization/SN2) Process. A Suitable Alternative towards Novel Aza-Analogues of Falipamil

Angel Zamudio-Medina / Ailyn N. García-González / Genesis K. Herrera-Carrillo / Daniel Zárate-Zárate / Adriana Benavides-Macías / Joaquín Tamariz / Ilich A. Ibarra / Alejandro Islas-Jácome / Eduardo González-Zamora

Molecules, Vol 23, Iss 4, p

2018 Volume 763

Abstract: We describe the one-pot synthesis of twenty polyheterocyclic pyrrolo[3,4-b]pyridin-5-ones via a cascade process (Ugi-3CR/aza Diels-Alder/N-acylation/aromatization) in 20 to 95% overall yields, as well as four pharmacologically promising analogues via an ... ...

Abstract	We describe the one-pot synthesis of twenty polyheterocyclic pyrrolo[3,4-b]pyridin-5-ones via a cascade process (Ugi-3CR/aza Diels-Alder/N-acylation/aromatization) in 20 to 95% overall yields, as well as four pharmacologically promising analogues via an improved cascade process (Ugi-3CR/aza Diels-Alder/N-acylation/aromatization/SN2): two piperazine-linked pyrrolo[3,4-b]pyridin-5-ones in 33 and 34%, and a couple of Falipamil aza-analogues in 30 and 35% overall yields. It is worth highlighting the good substrate scope found, because final products are furnished with alkyl, aryl, and heterocyclic substituents. The use of chain-ring tautomerizable isocyanides (as key reagents for the Ugi-type three component reaction) allowed for a rapid and efficient assembly of the polysubstituted oxindoles, which were used in situ toward the complex products, conferring features like robustness, sustainability, and the one-pot approach to this synthetic methodology.
Keywords	one-pot procedures ; cascade processes ; multicomponent reactions ; Ugi-3CR ; aza Diels-Alder Cycloadditions ; microwave assisted synthesis ; Pyrrolo[3,4-b]pyridin-5-ones ; Falipamil ; piperazine-linker ; Organic chemistry ; QD241-441
Subject code	540
Language	English
Publishing date	2018-03-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Synthesis of New 5-Aryl-benzo[f][1,7]naphthyridines via a Cascade Process (Ugi-3CR/Intramolecular Aza-Diels-Alder Cycloaddition)/Aromatization

Óscar Vázquez-Vera / Daniel Segura-Olvera / Mónica A. Rincón-Guevara / Atilano Gutiérrez-Carrillo / Miguel A. García-Sánchez / Ilich A. Ibarra / Leticia Lomas-Romero / Alejandro Islas-Jácome / Eduardo González-Zamora

Molecules, Vol 23, Iss 8, p

2018 Volume 2029

Abstract: A series of eight new 5-aryl-benzo[f][1,7]naphthyridines were synthesized in 17 to 64% overall yields via an improved MW-assisted cascade-like one pot process (Ugi–three component reaction/intramolecular aza-Diels-Alder cycloaddition) coupled to an ... ...

Abstract	A series of eight new 5-aryl-benzo[f][1,7]naphthyridines were synthesized in 17 to 64% overall yields via an improved MW-assisted cascade-like one pot process (Ugi–three component reaction/intramolecular aza-Diels-Alder cycloaddition) coupled to an aromatization process from tri-functional dienophile-containing ester-anilines, substituted benzaldehydes and the chain-ring tautomerizable 2-isocyano-1-morpholino-3-phenylpropan-1-one as starting reagents, under mild conditions. The doubly activated dienophile and the aza-diene functionalities of the eight new Ugi-adducts were exploited to perform an in situ aza-Diels-Alder cycloaddition/aromatization (dehydration/oxidation) process, toward the complex polysubstituted 5-aryl-polyheterocycles, which could be taken as starting point for further SAR studies because the benzo[f][1,7]naphthyridine is the core of various bioactive products. It is relevant to emphasize that the synthesis or isolation of benzo[f][1,7]naphthyridines containing a substituted aromatic ring in the C-5 position, has not been published before.
Keywords	one-pot procedures ; cascade processes ; multicomponent reactions ; aza-Diels-Alder cycloadditions ; aromatization ; microwave assisted synthesis ; benzo[f][1,7]naphthyridines ; Organic chemistry ; QD241-441
Subject code	540
Language	English
Publishing date	2018-08-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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