Natural marine products can help increase the quality of life in patients with neurological diseases. Alarge number of marine products act against Alzheimer’s disease through varying pathways. Accord-ing to structure- and ligand-based analyses, caulerpin, an alkaloid primarily isolated from the genusCaulerpa, possesses activity against monoamine oxidase B. To predict the activity of caulerpin, weemployed Volsurf descriptors and the machine learning Random Forest algorithm in parallel with astructure-based methodology that included molecular docking. Using caulerpin as a lead compound,a database containing 108 analogs was evaluated, and nine were selected as active. The structuresselected as active exhibited polar and non-polar substitutions on the caulerpin skeleton, which wererelevant for their activity. Dragon consensus drug-like scoring was applied to identify the active analogsthat might serve as good drug candidates, and the entire group presented satisfactory performance.These results indicate the possibility of using these analogs as potential leads against Alzheimer’sdisease.
Lorenzo, V. P., Filho, J. M. B., Scotti, L., & Scotti, M. T. (2015). Combined structure- and ligand-based virtual screening to evaluate caulerpin analogs with potential inhibitory activity against monoamine oxidase B. Brazilian Journal of Pharmacognosy, 25(6), 690–697. https://doi.org/10.1016/j.bjp.2015.08.005