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Abstract
HIGHLIGHTS
Emulsomes (EMLs) were fabricated to encapsulate the
The most potent
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.
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Details
1 Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ahram Canadian University , Giza , Egypt
2 Water Pollution Research Department, The Center of Scientific Excellence for Influenza Viruses, Environmental Research Institute, National Research Centre , Giza , Egypt
3 Cancer Biology Department, Pharmacology Unit, National Cancer Institute (NCI), Cairo University , Cairo , Egypt
4 Department of Chemistry, Faculty of Science, University of Benghazi , Benghazi , Libya, Faculty of Pharmacy, Libyan International Medical University , Benghazi , Libya, Department of Chemistry, University of Cape Town , Rondebosch , South Africa
5 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Damanhour University , Damanhour , Egypt
6 Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University , Riyadh , Saudi Arabia
7 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University , Kafrelsheikh , Egypt, School of Biotechnology, Badr University in Cairo , Badr City , Egypt
8 Department of Internal Medicine, School of Medicine, University of California Irvine , Irvine , CA , USA, Department of Clinical Pharmacy, Faculty of Pharmacy, Ahram Canadian University , Giza , Egypt
9 Department of Pharmaceutics and Industrial Pharmacy, Faculty of Pharmacy, Port Said University , Port Said , Egypt