In silico evaluation of erythrinic alkaloids from Erythrina verna in human crystallographic model GABAA R-β3 (4COF) and GABAA R-α1-β2-γ2 (6X3X)

Erythrina verna, known as mulungu, is a medicinal plant recognized for anxiolytic effects attributed to erythrinic alkaloids. This research aims to enhance our understanding of the mechanism of these alkaloids through in silico studies and explore their potential interaction with GABAA sub-receptors. Molecular modeling and docking simulations were performed to evaluate the conformational structure and interaction energies of the molecules as well as toxicity prediction. Multivariate statistical analyses were utilized to highlight the influence of binding affinity. The results indicate strong interactions of the erythrinic alkaloids with key amino acid residues from the GABAA receptor, while multivariate analysis revealed significant interaction patterns for erythradine and erysortrine. Mutagenic, tumorigenic, irritant, or reproductive risks were not observed in these molecules. So, erythrinic alkaloids exposure demonstrates safety and efficacy as a natural anxiolytic. It also contributes to our understanding of erythrinic alkaloids’ pharmacological effects and supports the further development of natural anxiolytics for therapeutic applications.