Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors

Radhakrishnan Narayanaswamy, Kok Wai Lam, Faridah Abas, Intan Safinar Ismail

Research output: Contribution to journalArticle

2 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)77-82
Number of pages6
JournalBangladesh Journal of Pharmacology
Volume9
Issue number1
DOIs
Publication statusPublished - 2014

Fingerprint

Molecular Docking Simulation
Secretory Proteinase Inhibitory Proteins
Leukocyte Elastase
Curcumin
Ligands
Enzyme Inhibitors
Cytoplasmic and Nuclear Receptors
Binding Sites
Outcome Assessment (Health Care)
Amino Acids

Keywords

  • Anti-inflammatory
  • Curcumin analogue
  • Docking
  • Human neutrophil elastase

ASJC Scopus subject areas

  • Pharmacology

Cite this

Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors. / Narayanaswamy, Radhakrishnan; Lam, Kok Wai; Abas, Faridah; Ismail, Intan Safinar.

In: Bangladesh Journal of Pharmacology, Vol. 9, No. 1, 2014, p. 77-82.

Research output: Contribution to journalArticle

Narayanaswamy, Radhakrishnan ; Lam, Kok Wai ; Abas, Faridah ; Ismail, Intan Safinar. / Molecular docking analysis of curcumin analogues as human neutrophil elastase inhibitors. In: Bangladesh Journal of Pharmacology. 2014 ; Vol. 9, No. 1. pp. 77-82.
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