Secondary metabolites of Euphorbia pulcherrima as Carbonic Anhydrases and Acetylcholinesterase inhibitors: An in silico approach

Euphorbia pulcherrima, a member of the Euphorbiaceae family remains a subject of limited exploration concerning its potential medicinal applications. Despite being widely cultivated for ornamental purposes and having ethnomedicinal uses, the comprehensive study of its therapeutic potential is remarkably scarce. This research employs an in silico approach to deepen the medicinal properties of secondary metabolites from E. pulcherrima. Using structural analysis with the SwissTargetPrediction platform and molecular docking, we have unveiled potential biological targets, including Acetylcholinesterase (AChE) and multiple Carbonic Anhydrase (CA) isoforms, and evaluating Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMETX) properties to predict the potential uses of this secondary metabolites as bioactive molecules. Our findings suggest that several molecules related to hydroxybenzoic acid demonstrate significant inhibitory potential against not only AChE but also three distinct CA isoforms suggesting the potential utility of E. pulcherrima secondary metabolites in combating diseases related to these enzymatic targets, such as Alzheimer's disease. In conclusion, this research shows the therapeutic possibilities residing within the secondary metabolites of E. pulcherrima. It underscores the importance of further investigation and validation of these bioactive compounds for their potential role in modern medicine, promising new avenues for drug development and innovative approaches to addressing various human diseases.