Arylamines QSAR-Based Design and Molecular Dynamics of New Phenylthiophene and Benzimidazole Derivatives with Affinity for the C111, Y268, and H73 Sites of SARS-CoV-2 PLpro Enzyme

• Main Authors: Gianfranco Sabadini (Author), Marco Mellado (Author), César Morales (Author), Jaime Mella (Author)
• Formato: Livro
• Publicado em: MDPI AG, 2024-05-01T00:00:00Z.
• Assuntos: article
• Acesso em linha: Connect to this object online.

A non-structural SARS-CoV-2 protein, PLpro, is involved in post-translational modifications in cells, allowing the evasion of antiviral immune response mechanisms. In this study, potential PLpro inhibitory drugs were designed using QSAR, molecular docking, and molecular dynamics. A combined QSAR equ...