Abstract

This paper is focused on demonstrating with a real case that Ethnobotany added to Bioinformatics is a promising tool for new drugs search. It encourages the in silico investigation of “challua kaspi”, a medicinal kichwa Amazonian plant (Aspidosperma spruceanum) against a Neglected Tropical Disease, leishmaniasis. The illness affects over 150 million people especially in subtropical regions, there is no vaccination and conventional treatments are unsatisfactory. In attempts to find potent and safe inhibitors of its etiological agent, Leishmania, we recovered the published traditional knowledge on kichwa antimalarials and selected three A. spruceanum alkaloids, (aspidoalbine, aspidocarpine and tubotaiwine), to evaluate by molecular docking their activity upon five Leishmania targets: DHFR-TS, PTR1, PK, HGPRT and SQS enzymes. Our simulation results suggest that aspidoalbine interacts competitively with the five targets, with a greater affinity for the active site of PTR1 than some physiological ligands. Our virtual data also point to the demonstration of few side effects. The predicted binding free energy has a greater affinity to Leishmania proteins than to their homologous in humans (TS, DHR, PKLR, HGPRT and SQS), and there is no match with binding pockets of physiological importance. Keys for the in silico protocols applied are included in order to offer a standardized method replicable in other cases. Apocynaceae having ethnobotanical use can be virtually tested as molecular antileishmaniasis new drugs.

Highlights

  • IntroductionArg is an endemic tree of the Apocynaceae family, with a neotropical and subtropical distribution, that lives in the ombrophilous rainforests of Central and South America from sea level up to 400 (−1000) m (Figure 1)

  • The specific objective of this paper is to investigate the action of metabolites from Aspidosperma spruceanum, in the active sites of some Amazonian Leishmania targets

  • Our results show that the three plant metabolites are able to establish strong interactions with the targets, with predicted free energy values less than −7 kcal/mol, lowest than some native ligands/substrates

Read more

Summary

Introduction

Arg is an endemic tree of the Apocynaceae family, with a neotropical and subtropical distribution, that lives in the ombrophilous rainforests of Central and South America from sea level up to 400 (−1000) m (Figure 1). Plants 2020, 9, x FOR PEER REVIEW French. Guatemala, Guyana, Honduras, Mexico, Nicaragua, Panama, Perú,Ecuador, Suriname and Figure 1. Distribution of A. spruceanum in Belize, Bolivia, Brazil, Colombia, Costa Rica, Venezuela

Objectives
Methods
Results
Discussion
Conclusion
Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call