Next Article in Journal
Shotgun Proteomics of Isolated Urinary Extracellular Vesicles for Investigating Respiratory Impedance in Healthy Preschoolers
Next Article in Special Issue
Integrating Rigidity Analysis into the Exploration of Protein Conformational Pathways Using RRT* and MC
Previous Article in Journal
A Polymer for Application as a Matrix Phase in a Concept of In Situ Curable Bioresorbable Bioactive Load-Bearing Continuous Fiber Reinforced Composite Fracture Fixation Plates
 
 
Article

Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins

1
Institute of Basic Medical Sciences, Khyber Medical University, Peshawar 25000, Pakistan
2
Department of Chemistry, Islamia College University, Peshawar 25120, Pakistan
3
Department of Biological Sciences, National University of Medical Sceinces, Rawalpindi 46000, Pakistan
4
Department of Pharmacognosy (MAPPRC), College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
5
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
6
Department of Pharmacology, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
7
Department of Soil Science, College of Food and Agriculture Sciences, King Saud University, P.O. Box 2460, Riyadh 11451, Saudi Arabia
*
Author to whom correspondence should be addressed.
Academic Editors: Filip Jagodzinski and Kevin Molloy
Molecules 2021, 26(5), 1257; https://doi.org/10.3390/molecules26051257
Received: 14 January 2021 / Revised: 14 February 2021 / Accepted: 20 February 2021 / Published: 26 February 2021
Hepatitis C is affecting millions of people around the globe annually, which leads to death in very high numbers. After many years of research, hepatitis C virus (HCV) remains a serious threat to the human population and needs proper management. The in silico approach in the drug discovery process is an efficient method in identifying inhibitors for various diseases. In our study, the interaction between Epigallocatechin-3-gallate, a component of green tea, and envelope glycoprotein E2 of HCV is evaluated. Epigallocatechin-3-gallate is the most promising polyphenol approved through cell culture analysis that can inhibit the entry of HCV. Therefore, various in silico techniques have been employed to find out other potential inhibitors that can behave as EGCG. Thus, the homology modelling of E2 protein was performed. The potential lead molecules were predicted using ligand-based as well as structure-based virtual screening methods. The compounds obtained were then screened through PyRx. The drugs obtained were ranked based on their binding affinities. Furthermore, the docking of the topmost drugs was performed by AutoDock Vina, while its 2D interactions were plotted in LigPlot+. The lead compound mms02387687 (2-[[5-[(4-ethylphenoxy) methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl] sulfanyl]-N-[3(trifluoromethyl) phenyl] acetamide) was ranked on top, and we believe it can serve as a drug against HCV in the future, owing to experimental validation. View Full-Text
Keywords: hepatitis C virus; E2 protein; homology modeling; epigallocatechin-3-gallate; virtual screening hepatitis C virus; E2 protein; homology modeling; epigallocatechin-3-gallate; virtual screening
Show Figures

Figure 1

MDPI and ACS Style

Shahid, F.; Noreen; Ali, R.; Badshah, S.L.; Jamal, S.B.; Ullah, R.; Bari, A.; Majid Mahmood, H.; Sohaib, M.; Akber Ansari, S. Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins. Molecules 2021, 26, 1257. https://doi.org/10.3390/molecules26051257

AMA Style

Shahid F, Noreen, Ali R, Badshah SL, Jamal SB, Ullah R, Bari A, Majid Mahmood H, Sohaib M, Akber Ansari S. Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins. Molecules. 2021; 26(5):1257. https://doi.org/10.3390/molecules26051257

Chicago/Turabian Style

Shahid, Fareena, Noreen, Roshan Ali, Syed Lal Badshah, Syed Babar Jamal, Riaz Ullah, Ahmed Bari, Hafiz Majid Mahmood, Muhammad Sohaib, and Siddique Akber Ansari. 2021. "Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins" Molecules 26, no. 5: 1257. https://doi.org/10.3390/molecules26051257

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop