Many pro-angiogenic factors acting directly or indirectly on the proliferation and differentiation of endothelial cells have been highlighted, in particular: VEGF ('Vascular Endothelial Growth Factor'), FGF ('Fibroblast Growth Factor'), PDGF ('Platelet-Derived Growth Factor'), VEGF exerts its pro-angiogenic activity by binding to the surface of receptors with tyrosine kinase activity (VEGFR). The first objective of this study was to elucidate the composition of the essential oil of the roots of Scolymus grandifloras Desf. The second aim was to describe the intra-species variation in essential oil composition in natural populations of 21 oil samples from different Algerian locations using statistical analysis and bioinformatical study of VEGFR inhibition. The essential oil isolated from the root parts, was a really source of Davanoide compounds. The results of the docking simulation revealed that davanone (Ligand 13) has an affinity to interact with cDNA, VEGF and its receptors. The ADMET properties and BOILED-Egg plot validate the compound 13 pass the brain barrier and have high absorption in the intestines with good bioavailability. The findings of this study contribute to the pharmacological knowledge and the therapeutic efficacy of davanone and can initiate the development of new anti-angiogenic drugs. Results showed that essential oil of Scolymus grandiflorus presented a large level of percentage of davanone, davanol D1 and 2-hydroxy davanone. These components may be a new source of nontoxic anticancer agents. However, an additional in vitro and/or in vivo experimental study should make it possible to verify the theoretical results obtained in silico.Communicated by Ramaswamy H. Sarma.
Keywords: Davanoide; Scolymus grandifloras Desf; cancer cells; molecular docking; molecular dynamic; molecular operating environment.