Title: Exploring polypharmacology of some natural products using similarity search target fishing approach

Authors: Ihab M. Almasri

Addresses: Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Al Azhar University, P.O. Box:1277, Gaza, Gaza Strip

Abstract: Natural products have long been considered as important sources for drug discovery due to the diversity of their chemical structures and broad range of biological activities attained by modulation of different biological targets. Therefore, the identification of the molecular targets of natural products is a milestone step in rational design of more potent and safer compounds. In this work, we explored the polypharmacology of three natural products having pleiotropic health beneficial effects: resveratrol, curcumin and berberine, using a ligand-based target fishing approach. The fishing protocol was started with the generation of a chemogenomic database that links individual targets with specific target ligands or group of drugs. Targets profile was then generated using ROCS software. The applied method was able not only to retrieve known targets within the top-ranked list for the natural compounds but also identified off-targets which were found by docking simulation to be potential targets and were consistent with recently identified bioactivities of these compounds.

Keywords: natural products; polypharmacology; similarity search; target fishing; docking.

DOI: 10.1504/IJCBDD.2018.096126

International Journal of Computational Biology and Drug Design, 2018 Vol.11 No.4, pp.295 - 309

Received: 15 Sep 2017
Accepted: 04 Dec 2017
Published online: 13 Nov 2018 *

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