2017, Number 1
Identification of lead compounds with potential antileishmanial activity: a contribution to pharmaceutical medicine
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ABSTRACTIntroduction: leishmaniasis is a disease caused by protozoan parasites of the genus Leishmania; its repercussions can be fatal and cause disability. In the present work, some new compounds with potential antileishmanial activity are identified using in silico studies.
Objective: to create a new database of the evaluated compounds against this parasite and to identify new lead compounds with potential antileishmanial activity through in silico studies.
Methods: the included compounds were compiled from literature and international databases taking the minimum inhibitory concentration to classify them as active and inactive. Molecular descriptors were calculated using STATISTICA 8.0 and DRAGON software; cluster analysis and Euclidean distance were used for training series and time-series prediction. Models were validated and a search for new lead compounds was carried out through virtual screening of databases.
Results: a database of 2145 compounds randomly divided was made up. There were identified 316 potentially antileishmanial compounds after carrying out the virtual screening, among which, known drugs with other pharmacological properties and some natural products with diverse uses were found.
Conclusions: there was created a database of compounds in which the antileishmanial activity was evaluated experimentally, as well as, a model was obtained allowing us to predict the activity of new compounds through virtual screening.
National Center for Biotechnology Information. Antileishmanial activity against antimonyresistant Leishmania infantum MCAN/BR/2002/BH400 promastigote infected in Swiss mouse peritoneal macrophages after 72 hrs. PubChem OPEN Chemistry Database. Bethesda, USA: U.S National Library of Medicine; 2014 https://pubchem.ncbi.nlm.nih.gov/bioassay/744771#section=Top