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Current Computer-Aided Drug Design

Author(s): Aditya R. SJ, Ramesh CK, Raghavendra S and Paramesha M*

DOI: 10.2174/1573409915666190301142811

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Dehydroabietylamine, A Diterpene from Carthamus tinctorious L. Showing Antibacterial and Anthelmintic Effects with Computational Evidence

Page: [231 - 237] Pages: 7

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Abstract

Background: Plant-based drugs provide an outstanding contribution to modern therapeutics, and it is well known that the presence of different phytochemicals is responsible for such pharmacological effects. Carthamus tinctorius L. is one such medicinally important plant whose different solvent extracts have been reported with several pharmacological effects like antibacterial, hepatoprotective, and wound healing. The exploration of phytoconstituents from such a medicinally important plant for different pharmacological effects could produce new and effective drugs to treat human diseases.

Objective: The present study attempts to explore the antibacterial and anthelmintic properties of dehydroabietylamine, a diterpene isolated from Carthamus tinctorius L. followed by the in silico elucidation of its probable mode of action.

Methods: The minimum inhibition concentration (MIC) and minimum bactericidal concentration (MBC) of dehydroabietylamine were assessed against Staphylococcus aureus and Pseudomonas aeruginosa, using micro- broth dilution method. The anthelmintic activity of was determined to assess the time taken for paralysis and death of Pheretima Posthuma at different concentrations. Additionally, molecular docking study was conducted to understand the interaction between dehydroabietylamine with target proteins identified for both antibacterial and anthelmintic activity viz., glucosamine-6-phosphate synthase and β-Tubulin, respectively.

Results: The dehydroabietylamine showed the significant MIC for S. aureus (12.5 μg/ml) and P. aeruginosa (6.25μg/ml), respectively. The result of anthelmintics effect of dehydroabietylamine was found to be dosedependent and compared to the standard drug, albendazole.

Conclusion: The interactions of dehydroabietylamine with the two target proteins with high binding affinity indicated the probable inhibition of target proteins, which could be the cause for prominent antibacterial and antihelminthic effects.

Keywords: Carthamus tinctorius L., dehydroabietylamine, glucosamine-6-phosphate synthase, β-Tubulin, docking, helminth, bactericidal.

Graphical Abstract

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