Publicado

2020-11-03

In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions

Enfoque in silico de potenciales compuestos antivirales para SARS-CoV-2 Y SARS-CoV y predicción de propiedades drug-like

DOI:

https://doi.org/10.15446/rcciquifa.v49n3.91346

Palabras clave:

Coronavirus, small molecules, molecular docking, pandemic, antiviral treatments (en)
Coronavirus, pequeñas moléculas, acoplamiento molecular, pandemia, tratamientos antivirales (es)

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Autores/as

  • Nerlis Pajaro-Castro Medical and Pharmaceutical Sciences Group, School of Health Sciences, Department of Medicine, University of Sucre, Sincelejo, 700003, Sucre https://orcid.org/0000-0002-9831-9663
  • Cristhian Ibañez-Bersinger Medical and Pharmaceutical Sciences Group, School of Health Sciences, Department of Medicine, University of Sucre, Sincelejo, 700003, Sucre
  • Glicerio León-Méndez Faculty of Health Sciences. Corporación Universitaria Rafael Núñez. Programa de Tecnología en Estética y Cosmetología. GITEC, Cartagena, Colombia. University of Cartagena, Cartagena, Bolívar 130015 https://orcid.org/0000-0002-9899-5872

Introduction: SARS-CoV-2 (Coronavirus 2 of the severe acute respiratory syndrome; previously 2019‐nCoV) and SARS-CoV (coronavirus of the severe acute respiratory syndrome) are closely related viruses, which have no treatment so far. Therefore, the search for new molecules is essential. Objectives: the objective of this study is to use in silico approach to propose antiviral compounds potential for SARS-CoV-2 and SARS-CoV and drug-like properties predictions. Materials and methods: Molecular docking were performed using AutoDock Vina with the molecules that had previously demonstrated drug-like properties. Subsequently, amino acids and the type of interaction involved in the protein-ligand complex were identified. Results: It was possible to identify six potential candidates available in the PubChem database capable of interacting with the 6U7 and 2GTB proteases, which bind to the same active site that lopinavir and remdesivir. Conclusion: Small molecules with drug-like properties could be used as antivirals, after experimental evaluations.

Introducción: los coronavirus SARS-CoV-2 (coronavirus del síndrome respiratorio agudo grave de tipo 2; previamente identificado como 2019‐nCoV) y SARS-CoV (coronavirus del síndrome respiratorio agudo grave) son virus estrechamente relacionados, que no tienen tratamiento hasta el momento. Por lo tanto, la búsqueda de nuevas moléculas es esencial. Objetivos: el objetivo de este estudio es utilizar un enfoque in silico para proponer potenciales compuestos antivirales para el SARS-CoV-2 y el SARS-CoV y predicciones de propiedades “drug-like”. Materiales y métodos: el acoplamiento molecular se realizó utilizando “AutoDock Vina” con las moléculas que previamente habían demostrado propiedades similares a los fármacos. Posteriormente, se identificaron los aminoácidos y el tipo de interacción involucrada en el complejo proteína-ligando. Resultados: fue posible identificar seis candidatos potenciales disponibles en la base de datos PubChem capaces de interactuar con las proteasas 6U7 y 2GTB, que se unen al mismo sitio activo al que se unen lopinavir y remdesivir. Conclusiones: moléculas pequeñas con propiedades similares a los fármacos podrían usarse como antivirales, después de evaluaciones experimentales.

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Cómo citar

APA

Pajaro-Castro, N. ., Ibañez-Bersinger, C. . y León-Méndez, G. (2020). In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions. Revista Colombiana de Ciencias Químico-Farmacéuticas, 49(3). https://doi.org/10.15446/rcciquifa.v49n3.91346

ACM

[1]
Pajaro-Castro, N. , Ibañez-Bersinger, C. y León-Méndez, G. 2020. In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions. Revista Colombiana de Ciencias Químico-Farmacéuticas. 49, 3 (nov. 2020). DOI:https://doi.org/10.15446/rcciquifa.v49n3.91346.

ACS

(1)
Pajaro-Castro, N. .; Ibañez-Bersinger, C. .; León-Méndez, G. In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions. Rev. Colomb. Cienc. Quím. Farm. 2020, 49.

ABNT

PAJARO-CASTRO, N. .; IBAÑEZ-BERSINGER, C. .; LEÓN-MÉNDEZ, G. In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions. Revista Colombiana de Ciencias Químico-Farmacéuticas, [S. l.], v. 49, n. 3, 2020. DOI: 10.15446/rcciquifa.v49n3.91346. Disponível em: https://revistas.unal.edu.co/index.php/rccquifa/article/view/91346. Acesso em: 20 abr. 2025.

Chicago

Pajaro-Castro, Nerlis, Cristhian Ibañez-Bersinger, y Glicerio León-Méndez. 2020. «In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions». Revista Colombiana De Ciencias Químico-Farmacéuticas 49 (3). https://doi.org/10.15446/rcciquifa.v49n3.91346.

Harvard

Pajaro-Castro, N. ., Ibañez-Bersinger, C. . y León-Méndez, G. (2020) «In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions», Revista Colombiana de Ciencias Químico-Farmacéuticas, 49(3). doi: 10.15446/rcciquifa.v49n3.91346.

IEEE

[1]
N. . Pajaro-Castro, C. . Ibañez-Bersinger, y G. León-Méndez, «In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions», Rev. Colomb. Cienc. Quím. Farm., vol. 49, n.º 3, nov. 2020.

MLA

Pajaro-Castro, N. ., C. . Ibañez-Bersinger, y G. León-Méndez. «In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions». Revista Colombiana de Ciencias Químico-Farmacéuticas, vol. 49, n.º 3, noviembre de 2020, doi:10.15446/rcciquifa.v49n3.91346.

Turabian

Pajaro-Castro, Nerlis, Cristhian Ibañez-Bersinger, y Glicerio León-Méndez. «In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions». Revista Colombiana de Ciencias Químico-Farmacéuticas 49, no. 3 (noviembre 3, 2020). Accedido abril 20, 2025. https://revistas.unal.edu.co/index.php/rccquifa/article/view/91346.

Vancouver

1.
Pajaro-Castro N, Ibañez-Bersinger C, León-Méndez G. In silico approach of antiviral compounds potentials for SARS‐CoV‐2 and SARS-CoV and drug-like property predictions. Rev. Colomb. Cienc. Quím. Farm. [Internet]. 3 de noviembre de 2020 [citado 20 de abril de 2025];49(3). Disponible en: https://revistas.unal.edu.co/index.php/rccquifa/article/view/91346

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