Gp41 inhibitory activity prediction of theaflavin derivatives using ligand/structure-based virtual screening approaches.
Comput Biol Chem
; 79: 119-126, 2019 Apr.
Article
em En
| MEDLINE
| ID: mdl-30785021
ABSTRACT
Gp41 and its conserved hydrophobic groove on the NHR region is one of the attractive targets in the design of HIV-1 entry inhibitory agents. This hydrophobic pocket is very critical for the progression of HIV and host cell fusion. In this study different ligand-based (structure similarity search) and structure-based (molecular docking and molecular dynamic simulation) methods were performed in a virtual screening procedure to select the best compounds with the most probable HIV-1 gp41 inhibitory activities. In silico pharmacokinetics and ADMET (absorption, distribution, metabolism, excretion and toxicity) properties filtration also was considered to choose the compounds with best drug-like properties. The results of molecular docking and molecular dynamic simulations of the final selected compounds showed suitable stabilities of their complexes with gp41. The final selected hits could have better pharmacokinetics properties than the template compound, theaflavin digallate (TF3), a naturally-originated potent gp41 inhibitor.
Palavras-chave
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Catequina
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Proteína gp41 do Envelope de HIV
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Biflavonoides
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Avaliação Pré-Clínica de Medicamentos
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Realidade Virtual
Tipo de estudo:
Diagnostic_studies
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Prognostic_studies
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Risk_factors_studies
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Screening_studies
Idioma:
En
Revista:
Comput Biol Chem
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Irã