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							| Functional Foods in Health and Disease - Online ISSN: 2160-3855; Print ISSN: 2378-7007



	

				
						
 
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																Functional Foods in Health and Disease - Online ISSN: 2160-3855; Print ISSN: 2378-7007
										

				


				
				
					
					
						
																					
				
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					Vol. 11 No. 11 (2021): November 2021
				
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									Research Articles
							
		



	
		  	 

		
	
		Investigation of potential antiviral natural products with an effect on HPV18 E6 protein by molecular docking method
	


	
	
		

							
					Authors

						
							
								Mehdi Fazeli
							
															
									Professor of Pharmacology, Department of Basic Sciences, School of Veterinary Medicine, Shiraz University, Shiraz, Iran
																	
																																		
	
							
								Hosna Sarvazad
							
															
									M.Sc. of Microbiology, Clinical Research Development Center, Imam Reza Hospital, Kermanshah University of Medical Sciences, Kermanshah, Iran
																	
																																		
	
							
								Nasrin Rahnejat
							
															
									M.Sc. of Midwifery Consulting, Kermanshah University of Medical Sciences, Faculty of Nursing and Midwifery, Kermanshah, Iran
																	
																																		
	
							
								Rezvan Rostampour
							
															
									M.Sc. of Medical Biochemistry, Clinical Research Development Center, Imam Reza Hospital, Kermanshah University of Medical Sciences, Kermanshah, Iran
																	
																																		
	
							
								Mahtab Ghanbari rad
							
															
									Ph.D. student in Medical Physiology, Department of Physiology, School of Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
																	
																																		
	
							
								Narges Eskandari-Roozbahani
							
															
									Clinical Research Development Center, Imam Reza Hospital, Kermanshah University of Medical Sciences, Kermanshah, Iran
																	
																																				
																		
										http://orcid.org/0000-0003-2509-9177
									
								
													


				
			
																	
					
												DOI:
					

					
						
							https://doi.org/10.31989/ffhd.v11i11.840
						
					
				
			

						
										
					Abstract

					Background: Infection with the Human Papillomavirus (HPV) causes cellular dysplasia, which leads to cervical cancers in women and penile or rectal cancers in men.
Objective: This in silico study identified the plant compounds with potential therapeutic effects against HPV 18 oncogenic virus using the molecular docking method.  
Methods: The three-dimensional (3D) structure of HPV18 E6 protein, as the target protein, and the 3D structure of plant compounds with potential therapeutic effect against viruses, as ligands, was obtained from the protein databases (RCSB) and PubChem, respectively. Both structures of ligands and target protein were subjected to AutoDock tools-1.5.6, ver.4 separately. The structure with the most negative affinity was docked to reconsider its connection location. The results were analyzed more based on pharmacodynamic and pharmacokinetic parameters.   
Results: The docking of HPV18 E6 protein with 19 selected ligands resulted in four compounds, curcumin, silymarin, saikosaponin c, and lactupicrin, showing the best docking scores; they had better binding free energies with HPV E6 protein. Among four compounds against HPV18 E6, silymarin and curcumin were less dangerous than other compounds due to the lack of inhibition of the human Ether-à-go-go-Related Gene (hERG). Of these two compounds, silymarin had lower oral absorption, lactopicrin had less skin absorption, lactopicrin is the substrate of P-gp, and saikosaponin c crosses the blood-brain barrier.
Conclusion: Among potential antiviral plants against HPV18E6, four compounds were found to be effective. According to these findings, it is recommended that in vitro and in vivo examinations be conducted to determine the effectiveness of these compounds against HPV18
Keywords: Biological products, Antiviral agents, HPV18, Molecular docking, Computational biology, E6 protein

				
			
			

						
																																																																			
					
													Author Biography
											

						
								
																																							Narges Eskandari-Roozbahani,  Clinical Research Development Center, Imam Reza Hospital, Kermanshah University of Medical Sciences, Kermanshah, Iran 
																	

								
									Dr. Narges Eskandari-Roozbahani, Pharmacology Ph.D  Clinical Research Development Center, Imam Reza Hospital, Kermanshah University of Medical Sciences, Kermanshah, Iran. 
								

							


				
			
						
		


		

						
										
					
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																			2021-11-12
																	

				
							

			
						
										

											
							
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									Vol. 11 No. 11 (2021): November 2021
								
							

						
					
											
							
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								Research Articles
							

						
					
									

			
						
										
					
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