An in-silico pharmacophore-based molecular docking study to evaluate the inhibitory potentials of novel fungal triterpenoid Astrakurkurone analogues against a hypothetical mutated main protease of SARS-CoV-2 virus.

Nag, Anish; Dasgupta, Adhiraj; Sengupta, Sutirtha; Lai, Tapan Kumar; Acharya, Krishnendu

Nag, Anish; Dasgupta, Adhiraj; Sengupta, Sutirtha; Lai, Tapan Kumar; Acharya, Krishnendu.

Afiliação

Nag A; Department of Life Sciences, CHRIST (Deemed to be University), Bangalore, Karnataka, India.
Dasgupta A; Department of Botany, University of Calcutta, Kolkata, West Bengal, India.
Sengupta S; Department of Life Sciences, CHRIST (Deemed to be University), Bangalore, Karnataka, India.
Lai TK; Department of Chemistry, Vidyasagar Metropolitan College, Kolkata, West Bengal, India.
Acharya K; Department of Botany, University of Calcutta, Kolkata, West Bengal, India. Electronic address: krish_paper@yahoo.com.

Comput Biol Med ; 152: 106433, 2023 01.

Article em En | MEDLINE | ID: mdl-36565483

Assuntos

COVID-19; Humanos; Ligantes; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Peptídeo Hidrolases; Farmacóforo; Inibidores de Proteases/farmacologia; SARS-CoV-2

Palavras-chave

COVID 19; MD Simulation; Phytochemicals; Principal component analysis; ZINC compounds

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: COVID-19 Limite: Humans Idioma: En Revista: Comput Biol Med Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Índia País de publicação: Estados Unidos

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