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- W3081152893 endingPage "107719" @default.
- W3081152893 startingPage "107719" @default.
- W3081152893 abstract "Non-steroidal anti-inflammatory drugs (NSAIDs) are widely used to reduce pain. These target cyclooxygenase (COX) enzymes which produce inflammatory mediators. Adverse effects associated with the use of traditional NSAIDs have led to a rise in the development of alternative therapies. Derived from Olea Europaea, olive oil is a main component of the Mediterranean diet, containing phenolic compounds that contribute to its antioxidant and anti-inflammatory properties. It has previously been found that oleocanthal, a phenolic compound derived from the olive, had similar effects to ibuprofen, a commonly used NSAID. There is an abundance of olive phenolic compounds that have yet to be investigated for their anti-inflammatory properties. In this study, it was sought to identify potential olive-derived compounds with the ability to inhibit COX enzymes, and study the mechanisms using in silico approaches. Molecular docking was employed to determine the COX inhibitory potential of an olive phenolic compound library. From docking, it was determined that 1-oleyltyrosol (1OL) and ligstroside derivative 2 (LG2) demonstrated the greatest binding affinity to both COX-1 and COX-2. Interactions with these compounds were further examined using molecular dynamics simulations. The residue contributions to binding free energy were computed using Molecular Mechanics-Poisson Boltzmann Surface Area (MM-PBSA) methods, revealing that residues Leu93, Val116, Leu352, and Ala527 in COX-1 and COX-2 were key determinants of potential inhibition. Along with part 2 of this study, this work aims to identify and characterise novel phenolic compounds which may possess COX inhibitory properties." @default.
- W3081152893 created "2020-09-01" @default.
- W3081152893 creator A5018165456 @default.
- W3081152893 creator A5029638140 @default.
- W3081152893 creator A5074923055 @default.
- W3081152893 creator A5078535728 @default.
- W3081152893 date "2020-12-01" @default.
- W3081152893 modified "2023-09-23" @default.
- W3081152893 title "In silico characterisation of olive phenolic compounds as potential cyclooxygenase modulators. Part 1" @default.
- W3081152893 cites W1492086662 @default.
- W3081152893 cites W1607931568 @default.
- W3081152893 cites W1650728208 @default.
- W3081152893 cites W1964481393 @default.
- W3081152893 cites W1964665460 @default.
- W3081152893 cites W1965402626 @default.
- W3081152893 cites W1966078827 @default.
- W3081152893 cites W1970558662 @default.
- W3081152893 cites W1971804850 @default.
- W3081152893 cites W1974260088 @default.
- W3081152893 cites W1976499671 @default.
- W3081152893 cites W1977124092 @default.
- W3081152893 cites W1979107796 @default.
- W3081152893 cites W1981021420 @default.
- W3081152893 cites W1986191025 @default.
- W3081152893 cites W1987212025 @default.
- W3081152893 cites W1987757645 @default.
- W3081152893 cites W1991679402 @default.
- W3081152893 cites W1992192767 @default.
- W3081152893 cites W1996840082 @default.
- W3081152893 cites W1997032474 @default.
- W3081152893 cites W1997761684 @default.
- W3081152893 cites W2001327614 @default.
- W3081152893 cites W2002809646 @default.
- W3081152893 cites W2007504470 @default.
- W3081152893 cites W2009102261 @default.
- W3081152893 cites W2009789674 @default.
- W3081152893 cites W2012344270 @default.
- W3081152893 cites W2013263858 @default.
- W3081152893 cites W2015101897 @default.
- W3081152893 cites W2017092838 @default.
- W3081152893 cites W2023200971 @default.
- W3081152893 cites W2024001803 @default.
- W3081152893 cites W2025625972 @default.
- W3081152893 cites W2026091472 @default.
- W3081152893 cites W2026409655 @default.
- W3081152893 cites W2029582401 @default.
- W3081152893 cites W2029667189 @default.
- W3081152893 cites W2031168104 @default.
- W3081152893 cites W2033498682 @default.
- W3081152893 cites W2041630661 @default.
- W3081152893 cites W2041791898 @default.
- W3081152893 cites W2044172327 @default.
- W3081152893 cites W2052038479 @default.
- W3081152893 cites W2052724974 @default.
- W3081152893 cites W2054881399 @default.
- W3081152893 cites W2055043387 @default.
- W3081152893 cites W2055267956 @default.
- W3081152893 cites W2059298404 @default.
- W3081152893 cites W2059750485 @default.
- W3081152893 cites W2067174909 @default.
- W3081152893 cites W2068984440 @default.
- W3081152893 cites W2071357022 @default.
- W3081152893 cites W2077215912 @default.
- W3081152893 cites W2077490607 @default.
- W3081152893 cites W2079615608 @default.
- W3081152893 cites W2081693079 @default.
- W3081152893 cites W2081920774 @default.
- W3081152893 cites W2083375837 @default.
- W3081152893 cites W2086514081 @default.
- W3081152893 cites W2087241953 @default.
- W3081152893 cites W2091432870 @default.
- W3081152893 cites W2092133801 @default.
- W3081152893 cites W2094236877 @default.
- W3081152893 cites W2095719702 @default.
- W3081152893 cites W2100060416 @default.
- W3081152893 cites W2106315897 @default.
- W3081152893 cites W2106430772 @default.
- W3081152893 cites W2114364424 @default.
- W3081152893 cites W2114951443 @default.
- W3081152893 cites W2115350007 @default.
- W3081152893 cites W2120988271 @default.
- W3081152893 cites W2126146482 @default.
- W3081152893 cites W2126853519 @default.
- W3081152893 cites W2128572087 @default.
- W3081152893 cites W2134283276 @default.
- W3081152893 cites W2140966608 @default.
- W3081152893 cites W2142868265 @default.
- W3081152893 cites W2144775933 @default.
- W3081152893 cites W2147017754 @default.
- W3081152893 cites W2149233326 @default.
- W3081152893 cites W2156669671 @default.
- W3081152893 cites W2166000498 @default.
- W3081152893 cites W2167792025 @default.
- W3081152893 cites W2167832495 @default.
- W3081152893 cites W2177317049 @default.
- W3081152893 cites W2275489002 @default.
- W3081152893 cites W2290974995 @default.
- W3081152893 cites W2325030053 @default.