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. 2017 Nov 14;15(8):1100-1106.
doi: 10.2174/1570159X14666161229115508.

In Silico Studies Revealed Multiple Neurological Targets for the Antidepressant Molecule Ursolic Acid

Rajeev K Singla  1 , Luciana Scotti  2 , Ashok K Dubey  1
Affiliations

In Silico Studies Revealed Multiple Neurological Targets for the Antidepressant Molecule Ursolic Acid

Rajeev K Singla et al. Curr Neuropharmacol. .

Abstract

Background: Ursolic acid, a bioactive pentacyclic triterpenoid had been evaluated for its interaction with the neurological targets associated with antidepressant drugs. Current study was to mechanistically analyze the probable site of action for ursolic acid on the target proteins.

Methods: Ursolic acid has been docked with monoamine oxidase isoforms: MAO-A and MAO-B, LeuT (homologue of SERT, NET, DAT) and Human C-terminal CAP1 using GRIP docking methodology.

Results: Results revealed its non-selective antidepressant action with strong binding affinity towards LeuT and MAO-A proteins, which was found to be comparable with the reference ligands like chlorgyline, clomipramine, sertraline and deprenyl/selegiline.

Conclusion: Significant binding affinity of ursolic acid was seen with MAO-A, which indicated its potential role in other neurological disorders, for example, Alzheimer's disease and Parkinson disease besides depression.

Keywords: LeuT inhibitor; MAO-A inhibitor; MAO-B inhibitor; Ursolic acid; adenylyl cylase inhibitor; docking studies..

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Figures

Fig. (1)
Fig. (1)
Structure of pentacyclic triterpenoid, Ursolic Acid.
Fig. (2)
Fig. (2)
Charge Interactions of Ursolic Acid with 2Q6H. Dotted line (yellow) represents charge interaction (View online version for colour graphics).
Fig. (3)
Fig. (3)
Hydrogen Bonding and Charge Interactions of clomipramine with 2Q6H. Continuous line (blue) represents hydrogen bonding while dotted line (yellow) represents charge interaction (View online version for colour graphics).
Fig. (4)
Fig. (4)
Charge Interaction of Ursolic Acid with 3GWU. Dotted line (yellow) represents charge interaction (View online version for colour graphics).
Fig. (5)
Fig. (5)
Hydrogen bonding of sertraline with 3GWU. Continuous line (blue) represents hydrogen bonding (View online version for colour graphics).
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