Virtual Screening and the In Vitro Assessment of the Antileishmanial Activity of Lignans.

ABSTRACT: Leishmaniasis is endemic in at least 98 countries. Due to the high toxicity and resistance associated with the drugs, we chose lignans as an alternative, due to their favorable properties of absorption, distribution, metabolism, excretion, and toxicity (ADMET). To investigate their leishmanicidal potential, the biological activities of a set of 160 lignans were predicted using predictive models that were built using data for Leishmania major and L. (Viannia) braziliensis. A combined analysis, based on ligand and structure, and several other computational approaches were used. The results showed that the combined analysis was able to select 11 lignans with potential activity against L. major and 21 lignans against L. braziliensis, with multitargeting effec

SUBMITTER: Maia MDS 

PROVIDER: S-EPMC7288103 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature