AA, E., J. M. Abduljalil, A. M. Elghareib, A. S. Mohamed, and E. AA, "The discovery of novel antivirals for the treatment of monkeypox: is drug repurposing the answer?", Expert Opin Drug Discov, vol. 18, issue 5, pp. 551-561, 2023.
Abduljalil, J. M., A. M. Elghareib, E. AA, A. S. Mohamed, and E. AA, "How helpful were molecular dynamics simulations in shaping our understanding of SARS-CoV-2 Spike protein dynamics?", International Journal of Biological Macromolecules, vol. 242, Part 4, pp. 125153, 2023.
Ezat, A. A., A. A. Elfiky, W. M. Elshemey, and N. A. Saleh, "Novel inhibitors against wild-type and mutated HCV NS3 serine protease: an in silico study.", Virusdisease, vol. 30, issue 2, pp. 207-213, 2019. Abstract

In 2011, the FDA approved boceprevir as a hepatitis C virus (HCV) NS3 serine protease inhibitor. The sustained virological response rate for treatment with this approved compound is considerably low. Patients have not responded as much as expected to boceprevir therapy. In this in silico study, modified boceprevir compounds are suggested and tested on wild-type HCV NS3 protease and 19 mutated HCV NS3 proteases using molecular docking. Results reveal the superiority of two of the proposed modified compounds to boceprevir. One of which appears to be more potent than boceprevir itself concerning activity against wild-type NS3 and most of the examined mutated NS3 proteases.

Ezat, A. A., and W. M. Elshemey, "A comparative study of the efficiency of HCV NS3/4A protease drugs against different HCV genotypes using in silico approaches.", Life sciences, vol. 217, pp. 176-184, 2019. Abstract

AIMS: To investigate the efficacy of Direct Acting Antivirals (DAAs) in the treatment of different Hepatitis C Virus (HCV) genotypes.

MAIN METHODS: Homology modeling is used to predict the 3D structures of different genotypes while molecular docking is employed to predict genotype - drug interactions (Binding Mode) and binding free energy (Docking Score).

KEY FINDINGS: Simeprevir (TMC435) and to a lesser degree MK6325 are the best drugs among the studied drugs. The predicted affinity of drugs against genotype 1a is always better than other genotypes. P2-P4 macrocyclic drugs show better performance against genotypes 2, 3 and 5. Macrocyclic drugs are better than linear drugs.

SIGNIFICANCE: HCV is one of the major health problems worldwide. Until the discovery of DAAs, HCV treatment faced many failures. DAAs target key functional machines of the virus life cycle and shut it down. NS3/4A protease is an important target and several drugs have been designed to inhibit its functions. There are several NS3/4A protease drugs approved by Food and Drug Administration (FDA). Unfortunately, the virus exhibits resistance against these drugs. This study is significant in elucidating that no one drug is able to treat different genotypes with the same efficiency. Therefore, treatment should be prescribed based on the HCV genotype.

Saleh, N. A., A. A. Ezat, A. A. Elfiky, W. M. Elshemey, and M. A. Ibrahim, "Theoretical Study on Modified Boceprevir Compounds as NS3 protease inhibitors", J Comp Theo NanoSci, vol. 12, issue 5, pp. 371-375, 2015.
Ezat, A. A., H. I. A. Mostafa, N. S. El-Bialy, N. A. Saleh, and M. A. Ibrahim, "Computational Approaches to study Peptidomimetic and Macrocyclic HCV NS3 Protease Inhibitors", J Comp Theo NanoSci, vol. 12, pp. 1-8, 2015.
Mostafa, H. I. A., N. S. El-Bialy, A. A. Ezat, N. A. Saleh, and M. A. Ibrahim, "QSAR analysis and Molecular docking simulation of suggested Peptidomimetic NS3 Protease Inhibitors", Curr Comput Aided Drug Des, vol. 10, issue 1, pp. 28-40, 2014.
Saleh, N. A., A. A. Elfiky, A. A. Ezat, W. M. Elshemey, and M. A. Ibrahim, "The Electronic and QSAR Properties of Modified Telaprevir Compounds as HCV NS3 protease inhibitors", J Comp Theo NanoSci , vol. 11, pp. 1-5, 2014.
Ezat, A. A., N. S. El-Bialy, H. I. A. Mostafa, and M. A. Ibrahim, "Molecular Docking investigation of the binding interactions of macrocyclic inhibitors with HCV NS3 protease and its mutants (R155K, D168A and A156V)", Protein J, vol. 33, issue 1, pp. 32-47, 2014.