Utilization of Marine Organisms as Potential Anticancer Agents Using the in silico Method of Ulithiacyclamide and Patellamide C, E, F | ||
| Egyptian Journal of Aquatic Biology and Fisheries | ||
| Volume 29, Issue 5, September and October 2025, Pages 2255-2264 PDF (492.13 K) | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejabf.2025.385737.5866 | ||
| Author | ||
| Ariadi et al. | ||
| Abstract | ||
| The objective of this work was to conduct in silico study of secondary metabolites derived from symbiont microbe of tunicate Lissoclinum patella to obtain the anticancer potential of patellamide C, E, F, and ulithiacyclamide. Molecular docking method using Autodock in PyRx 9.5 version, as well as WAY2DRUG PASS analysis were applied to measure binding affinity of the ligands to their receptor proteins and to predict their bioactivities. Among the four ligands, patellamide E exhibited the strongest binding affinity to human epidermal growth factor receptor 2 (HER2) protein scored –9.4 kcal mol–1, having higher score than doxorubicin –8.9 kcal mol–1, but lower score than TAK258 as the control –9.8 kcal mol–1. While patellamide F and ulithiacyclamide reached –9.3 kcal mol–1 as the highest binding affinity to human epidermal growth factor (EGF) protein compared to erlotinib score of –6.9 kcal mol–1 and also to doxorubicin binding score of –9.1 kcal mol–1. Analysis using PASS prediction resulted in probability of action of 0.845, 0.822, 0.884, and –0.728 for patellamide C, E, F, and ulithiacyclamide, respectively, and revealed their high anticancer potential activity based on their probability to be active (Pa) scores above 0.7. | ||
| Keywords | ||
| Molecular docking; WAY2DRUG PASS; EGF; HER2; Patellamide C; E; F; Ulithiacyclamide | ||
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