{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,2]],"date-time":"2026-01-02T07:10:32Z","timestamp":1767337832555,"version":"build-2065373602"},"reference-count":57,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2022,6,26]],"date-time":"2022-06-26T00:00:00Z","timestamp":1656201600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100008809","name":"Scientific Research Deanship at University of Ha\u2019il","doi-asserted-by":"publisher","award":["RG-20 144"],"award-info":[{"award-number":["RG-20 144"]}],"id":[{"id":"10.13039\/501100008809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Entropy"],"abstract":"<jats:p>The association of COVID-19 with neurological complications is a well-known fact, and researchers are endeavoring to investigate the mechanistic perspectives behind it. SARS-CoV-2 can bind to Toll-like receptor 4 (TLR-4) that would eventually lead to \u03b1-synuclein aggregation in neurons and stimulation of neurodegeneration pathways. Olive leaves have been reported as a promising phytotherapy or co-therapy against COVID-19, and oleuropein is one of the major active components of olive leaves. In the current study, oleuropein was investigated against SARS-CoV-2 target (main protease 3CLpro), TLR-4 and Prolyl Oligopeptidases (POP), to explore oleuropein potency against the neurological complications associated with COVID-19. Docking experiments, docking validation, interaction analysis, and molecular dynamic simulation analysis were performed to provide insight into the binding pattern of oleuropein with the three target proteins. Interaction analysis revealed strong bonding between oleuropein and the active site amino acid residues of the target proteins. Results were further compared with positive control lopinavir (3CLpro), resatorvid (TLR-4), and berberine (POP). Moreover, molecular dynamic simulation was performed using YASARA structure tool, and AMBER14 force field was applied to examine an 100 ns trajectory run. For each target protein-oleuropein complex, RMSD, RoG, and total potential energy were estimated, and 400 snapshots were obtained after each 250 ps. Docking analyses showed binding energy as \u22127.8, \u22128.3, and \u22128.5 kcal\/mol for oleuropein-3CLpro, oleuropein-TLR4, and oleuropein-POP interactions, respectively. Importantly, target protein-oleuropein complexes were stable during the 100 ns simulation run. However, an experimental in vitro study of the binding of oleuropein to the purified targets would be necessary to confirm the present study outcomes.<\/jats:p>","DOI":"10.3390\/e24070881","type":"journal-article","created":{"date-parts":[[2022,6,26]],"date-time":"2022-06-26T09:00:13Z","timestamp":1656234013000},"page":"881","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Oleuropein as a Potent Compound against Neurological Complications Linked with COVID-19: A Computational Biology Approach"],"prefix":"10.3390","volume":"24","author":[{"given":"Talib","family":"Hussain","sequence":"first","affiliation":[{"name":"Department of Pharmacology and Toxicology, College of Pharmacy, University of Hail, Hail P.O. Box 2440, Saudi Arabia"}]},{"given":"Alaa Hamed","family":"Habib","sequence":"additional","affiliation":[{"name":"Department of Physiology, Faculty of Medicine, King Abdulaziz University, Jeddah 21589, Saudi Arabia"}]},{"given":"Misbahuddin M.","family":"Rafeeq","sequence":"additional","affiliation":[{"name":"Department of Pharmacology, Faculty of Medicine, King Abdulaziz University, Jeddah 21589, Saudi Arabia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7883-1021","authenticated-orcid":false,"given":"Ahmed","family":"Alafnan","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Toxicology, College of Pharmacy, University of Hail, Hail P.O. Box 2440, Saudi Arabia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3741-0893","authenticated-orcid":false,"given":"El-Sayed","family":"Khafagy","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-kharj 11942, Saudi Arabia"},{"name":"Department of Pharmaceutics and Industrial Pharmacy, Faculty of Pharmacy, Suez Canal University, Ismailia 41522, Egypt"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3033-4226","authenticated-orcid":false,"given":"Danish","family":"Iqbal","sequence":"additional","affiliation":[{"name":"Department of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, Majmaah 11952, Saudi Arabia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5525-708X","authenticated-orcid":false,"given":"Qazi Mohammad Sajid","family":"Jamal","sequence":"additional","affiliation":[{"name":"Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah 52741, Saudi Arabia"}]},{"given":"Rahamat","family":"Unissa","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics, College of Pharmacy, University of Hail, Hail P.O. Box 2440, Saudi Arabia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4003-565X","authenticated-orcid":false,"given":"Dinesh C.","family":"Sharma","sequence":"additional","affiliation":[{"name":"School of Life Sciences, The Glocal University, Saharanpur 247121, Uttar Pradesh, India"},{"name":"Department of Microbiology, School of Life Sciences, Starex University, Gurugram 122413, Haryana, India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3902-1162","authenticated-orcid":false,"given":"Afrasim","family":"Moin","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics, College of Pharmacy, University of Hail, Hail P.O. Box 2440, Saudi Arabia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3106-4707","authenticated-orcid":false,"given":"Syed Mohd Danish","family":"Rizvi","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics, College of Pharmacy, University of Hail, Hail P.O. Box 2440, Saudi Arabia"}]}],"member":"1968","published-online":{"date-parts":[[2022,6,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"370","DOI":"10.3389\/fmed.2020.00370","article-title":"Single virus targeting multiple organs: What we know and where we are heading?","volume":"7","author":"Prasad","year":"2020","journal-title":"Front. Med."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1016\/j.bbi.2020.03.031","article-title":"Nervous system involvement after infection with COVID-19 and other coronaviruses","volume":"87","author":"Wu","year":"2020","journal-title":"Brain Behav. Immun."},{"key":"ref_3","first-page":"1","article-title":"Neurological manifestations of hospitalized patients with COVID-19 in Wuhan, China: A retrospective case series study","volume":"77","author":"Mao","year":"2020","journal-title":"SSRN Electron. 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