In silico and in vitro Analyses Using a Set of Neolignans from N. leucantha

In the present study, the phytochemical study of the n-hexane extract from flowers of Nectandra leucantha (Lauraceae) afforded six known neolignans (1–6) as well as one new metabolite (7), which were characterized by analysis of NMR, IR, UV, and ESI-HRMS data. The new compound 7 exhibited potent activity against the clinically relevant intracellular forms of T. cruzi (amastigotes), with an IC50 value of 4.3 M and no observed mammalian cytotoxicity in fibroblasts (CC50 > 200 M). Based on the results obtained and our previous antitrypanosomal data of 50 natural and semisynthetic related neolignans, HQSAR, CoMFA and CoMSIA techniques (Table 1) were employed to help the design of new neolignan-based compounds with higher activity. The results obtained from the models were important to understand the main structural features related to the biological response of the neolignans and to aid in the design of new neolignan-based compounds with better biological activity.