Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors

  • Radhakrishnan Narayanaswamy Laboratory of Natural Products, Institute of Bioscience (IBS), Universiti Putra Malaysia (UPM), 43400 Serdang, Selangor
  • Lam Kok Wai Faculty of Pharmacy, Universiti Kebangsaan Malaysia (UKM), Jalan Raja Muda Abdul Aziz, 50300 Kuala Lumpur
  • Faridah Abas Laboratory of Natural Products, Institute of Bioscience (IBS), Universiti Putra Malaysia Selangor and Department of Food Science, Faculty of Food Science and Technology, Universiti Putra Malaysia
  • Intan Safinar Ismail Laboratory of Natural Products, Institute of Bioscience (IBS), Universiti Putra Malaysia Selangor and epartment of Chemistry, Faculty of Science, Universiti Putra Malaysia
Keywords: Anti-inflammatory, Curcumin analogue, Docking, Human neutrophil elastase

Abstract

In the present study, we aimed to dock 17 different ligands of curcumin analogues with that of human neutrophil elastase. Molecular descriptors analysis using Molinspiration online tool was carried out including investigation on human neutrophil elastase putative binding sites using Discovery Studio. The molecular physicochemical analysis revealed that all of the curcumin analogues complied well with the five rules of thumb. With regard to bioactivity score, compound 17 has exhibited least score towards nuclear receptor ligand (0.05) and enzyme inhibitor (0.10) compared to all other ligands. Compounds 2, 4 and 13 exhibited the maximum interaction energy (-40 kcal/mol).  Interestingly, seven compounds namely 3, 11-14, 16 and 17 interacted well with Arg147 amino acid residue. The present study outcomes, therefore, might provide new insight in understanding these 17 curcumin analogues as potential candidates for human neutrophil elastase inhibitory agents.

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Author Biography

Radhakrishnan Narayanaswamy, Laboratory of Natural Products, Institute of Bioscience (IBS), Universiti Putra Malaysia (UPM), 43400 Serdang, Selangor


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Published
2014-02-19
How to Cite
Narayanaswamy, R., L. Wai, F. Abas, and I. Ismail. “Molecular Docking Analysis of Curcumin Analogues As Human Neutrophil Elastase Inhibitors”. Bangladesh Journal of Pharmacology, Vol. 9, no. 1, Feb. 2014, pp. 77-82, doi:10.3329/bjp.v9i1.17474.
Section
Research Articles