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article · Journal of Enzyme Inhibition and Medicinal Chemistry

Design and statistical optimisation of emulsomal nanoparticles for improved anti-SARS-CoV-2 activity of <i>N</i> -(5-nitrothiazol-2-yl)-carboxamido candidates: <i>in vitro</i> and <i>in silico</i> studies

202318 citationsOpen accessBadr University in Cairo

Abstract

value of 0.73 μg/mL against SARS-CoV-2.F3e exhibited a combination of virucidal (>90%), viral adsorption (>80%), and viral replication (>60%) inhibition.Molecular docking, molecular dynamics (MD) simulations, and MM-GBSA calculations were performed.Structure-activity relationship (SAR) study was discussed to study the influence of altering the size, type, and flexibility of the α-substituent to the carboxamide on the anti-SARS-CoV-2 activity.

Research topics

  • Synthesis and biological activity
  • Computational Drug Discovery Methods
  • SARS-CoV-2 and COVID-19 Research

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DOI: 10.1080/14756366.2023.2202357

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