23 DOI: https://doi.org/10.1016/j.jgeb.2025.100531 English eng Samantaray, Mahesh Contributor <p><span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">The search for safe and effective anti-inflammatory agents remains a critical area of research due to the widespread impact of chronic inflammatory diseases. Natural compounds, particularly those derived from marine sources, present a promising avenue for developing novel therapeutics. In this study, we investigated the potential of </span><em style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">Chlorella vulgaris</em><span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">, a unicellular green alga with a rich profile of bioactive compounds, as a source of anti-inflammatory agents. Through </span><em style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">in silico</em><span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> molecular docking and dynamics simulations, we identified compounds C8 and C4 as potent inhibitors of COX-1 and NIK, key targets in inflammatory pathways. These compounds demonstrated significantly stronger binding affinities than standard inhibitors MXM and OWC. For COX-1, C8 and C4 showed binding affinities of −8.625 and −4.359 kcal/mol, respectively, compared to −3.454 kcal/mol for MXM. Similarly, for NIK, the binding affinities were −6.798 and −3.789 kcal/mol for C8 and C4, respectively, compared to −2.628 kcal/mol for OWC. Molecular dynamics simulations further demonstrated that C8 and C4 formed stable interactions, including hydrogen bonds and hydrophobic contacts, with key residues in the active sites of COX-1 and NIK, suggesting a potential for sustained inhibitory activity. These findings highlight the therapeutic potential of </span><em style="margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">C. vulgaris</em><span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> derived compounds for the treatment of inflammatory conditions. Although further in vitro and in vivo studies are necessary to fully elucidate their efficacy and safety, these results provide a promising foundation for the development of novel, naturally sourced anti-inflammatory therapies.</span></p> Elsevier September 2025 pdf Journal of Genetic Engineering and Biotechnology Computational identification of dual COX-1 and NIK inhibitors from marine microalga Chlorella vulgaris mixed material Elsevier