Multiple targets directed screening of compounds from northeastern Brazilian fruits with activity in oxidative stress pathways associated with vascular damage throughout ageing

Advancing age is a predominant risk factor for several important human pathologies, including cardiovascular diseases. The fruits <i>Anacardium occidentale</i> L., <i>Spondias mombin</i> Linn., <i>Mangifera indica</i> L., <i>Malpighia emarginata</i> DC., and <i>Carica papaya</i> L. are rich in compounds with antioxidant, anti-inflammatory, and anti-senescent functions. Several enzymatic pathways are involved in these diseases, such as the COX-2, iNOS, NADPH oxidase-1, and NRF2. Through a cheminformatics study by virtual screening, we aimed to investigate compounds found in the scientific literature as constituents of these five fruits on the pathways described above. We found 48 potentially active compounds with multitarget for 2 or more enzymes. The alpha terpineol was the most stable compound in relation to molecular dynamics simulation analyses. It is concluded that the compounds studied promote the activation of NRF2 and the inhibition of NOX-1, iNOS, and COX-2 pathways, especially those related to the involvement of the NRF2-Maf-G complex.