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. 2022 Apr 27;15(5):541. doi: 10.3390/ph15050541

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© 2022 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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(A) Visualization of the interactions between COX-2 enzyme and arachidonic acid in their binding sites. Highlighted are the van der Waals interactions (pink) and hydrogen bonds (green). (B) Visualization of the interactions between COX-2 enzyme and compound 9. Note that the binding site is the same as arachidonic acid. In pink: van der Waals interactions; in yellow: π-sulfur interactions; in green: hydrogen bonds (green); purple: π-σ interaction between hydrophobic amino acids (Valine 335 and Alanine 513) and the naphthoquinone moiety of compound 9.