| Autor: |
Khan MZ; Department of Chemistry, University of Science and Technology, Bannu 28100, Pakistan., Azad AK; Faculty of Pharmacy, MAHSA University, Bandar Saujana Putra, Jenjarom 42610, Selangor, Malaysia., Jan S; Department of Chemistry, University of Science and Technology, Bannu 28100, Pakistan., Safdar M; Department of Pharmaceutics, Faculty of Pharmacy, Gomal University, Dera Ismail Khan 29050, Pakistan., Bibi S; Department of Biosciences, Shifa Tameer-e-Millat University, Islamabad 44000, Pakistan.; Yunnan Herbal Laboratory, College of Ecology and Environmental Sciences, Yunnan University, Kunming 650091, China., Majid AMSA; Eman Research Ltd., 10-14 Wormald St, Symonston, ACT 2609, Australia., Albadrani GM; Department of Biology, College of Science, Princess Nourah bint Abdulrahman University, Riyadh 11671, Saudi Arabia., Nouh NAT; Department of Microbiology, Medicine Program, Batterjee Medical College, P.O. Box 6231, Jeddah 21442, Saudi Arabia.; Inpatient Pharmacy, Mansoura University Hospitals, Mansoura 35516, Egypt., Abdulhakim JA; Medical Laboratory Department, College of Applied Medical Sciences, Taibah University, Yanbu 46522, Saudi Arabia., Abdel-Daim MM; Department of Pharmaceutical Sciences, Pharmacy Program, Batterjee Medical College, P.O. Box 6231, Jeddah 21442, Saudi Arabia.; Pharmacology Department, Faculty of Veterinary Medicine, Suez Canal University, Ismailia 41522, Egypt. |
| Abstrakt: |
As the Urtica dioica L. whole plant's essential oil has presented significant multiple activities, it was therefore evaluated using the GC-MS technique. This essential oil was investigated for its antioxidant, phytotoxic, and antibacterial activities in vitro. The GC-MS analysis data assisted in the identification of various constituents. The study of the essential oil of U. dioica showed potential antioxidant effects and antibacterial activity against the selected pathogens Escherichia coli -ATCC 9837 ( E. coli ), Bacillus subtilis -ATCC 6633 ( B. subtilis ), Staphylococcus aureus -ATCC6538 ( S. aureus ), Pseudomonas aeruginosa -ATCC 9027 ( P. aeruginosa ), and Salmonella typhi -ATCC 6539 ( S. typhi ). The library of 23 phytochemicals was docked by using MOE software, and three top virtual hits with peroxiredoxin protein [PDB ID: 1HD2] and potential target protein [PDB ID: 4TZK] were used; hence, the protein-ligand docking results estimated the best binding conformations and a significant correlation with the experimental analysis, in terms of the docking score and binding interactions with the key residues of the native active binding site. The essential oil in the silico pharmacokinetic profile explained the structure and activity relationships of the selected best hits, and their additional parameters provided insight for further clinical investigations. Therefore, it is concluded that the U. dioica essential oil could be a potent antioxidant and antibacterial agent for aromatherapy through its topical application, if further tested in a laboratory and validated. |
