Trimethoxy-chalcone derivatives inhibit growth of Leishmania braziliensis: Synthesis, biological evaluation, molecular modeling and structure-activity relationship (SAR)

In this work we described new trimethoxy-chalcones and among them 2i (IC50 = 2.7 μM), 2j (IC50 = 3.9 μM) and 2k (IC50 = 4.6 μM) derivatives presented better antileishmanial activity than the control drug pentamidine (IC50 = 6.0 μM). Our SAR study showed the importance of methoxy di-ortho substitution at phenyl ring A and the relationship between the frontier orbital HOMO coefficients distribution of these molecules and their activity.