Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study.

Sepay, Nayim; Sekar, Aishwarya; Halder, Umesh C; Alarifi, Abdullah; Afzal, Mohd

Sepay, Nayim; Sekar, Aishwarya; Halder, Umesh C; Alarifi, Abdullah; Afzal, Mohd.

Afiliação

Sepay N; Department of Chemistry, Jadavpur University, Kolkata-70032, India.
Sekar A; Department of Bioinformatics, Stella Maris College (Autonomous), Chennai, Tamilnadu-600 086, India.
Halder UC; Department of Chemistry, Jadavpur University, Kolkata-70032, India.
Alarifi A; Catalytic Chemistry Research Chair, Department of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
Afzal M; Catalytic Chemistry Research Chair, Department of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.

J Mol Struct ; 1228: 129433, 2021 Mar 15.

Article em En | MEDLINE | ID: mdl-33071352

Palavras-chave

ADME; ATAD5, ATPase family AAA domain-containing protein 5; Ahr, aryl hydrocarbon receptor; Ar, androgen receptor; Ar-lbd, androgen receptor ligand binding domain; Cyto, cytotoxicity; Dili, hepatotoxicity carcino carcinogenicity; Docking; Er, estrogen receptor alpha; Er-lbd, estrogen receptor ligand binding domain; HSE, Heat shock factor response element; MMP, Mitochondrial Membrane Potential; Molecular dynamics; Mutagen, mutagenicity; Natural products; PPAR-Gamma, Peroxisome Proliferator Activated Receptor Gamma; Sars cov-2 mpro; Toxicity; nrf2/ARE, Nuclear factor (erythroid-derived 2)-like 2/antioxidant responsive element; sars, severe acute respiratory syndrome

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article