Investigating the binding affinity of andrographolide against human SARS-CoV-2 spike receptor-binding domain through docking and molecular dynamics simulations.

Bhattarai, Anil; Priyadharshini, Annadurai; Emerson, Isaac Arnold

Bhattarai, Anil; Priyadharshini, Annadurai; Emerson, Isaac Arnold.

Afiliación

Bhattarai A; Bioinformatics Programming Laboratory, Department of Biotechnology, School of Bio-Sciences and Technology, Vellore Institute of Technology, VIT, Vellore, Tamil Nadu, India.
Priyadharshini A; Bioinformatics Programming Laboratory, Department of Biotechnology, School of Bio-Sciences and Technology, Vellore Institute of Technology, VIT, Vellore, Tamil Nadu, India.
Emerson IA; Bioinformatics Programming Laboratory, Department of Biotechnology, School of Bio-Sciences and Technology, Vellore Institute of Technology, VIT, Vellore, Tamil Nadu, India.

J Biomol Struct Dyn ; 41(22): 13438-13453, 2023.

Article en En | MEDLINE | ID: mdl-36764825

Asunto(s)

COVID-19; SARS-CoV-2; Humanos; SARS-CoV-2/metabolismo; Simulación de Dinámica Molecular; Enzima Convertidora de Angiotensina 2/metabolismo; Ligandos; Sitios de Unión; Glicoproteína de la Espiga del Coronavirus/química; Unión Proteica; Simulación del Acoplamiento Molecular

Palabras clave

MD simulations; RBD; S protein; binding energy; proteinligand complex

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: SARS-CoV-2 / COVID-19 Límite: Humans Idioma: En Revista: J Biomol Struct Dyn Año: 2023 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido

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