Molecular docking analysis of natural compounds as Human neutrophil elastase (HNE) inhibitors

Radhakrishnan Narayanaswamy, Kok Wai Lam, Intan Safinar Ismail

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

In recent years regulation of the enzymatic activity of human neutrophil elastase (HNE) has been the main focus of investigation, due to its potential therapeutic application in medicinal field. In the present study, the docking behaviour of human neutrophil elastase (HNE) with 14 different ligands namely Chrotacumines-A, B, C, Grandols- B, D, G, Rohitukine, Quercitin, Ellagic acid, Artoindonesianin-F, Origanol-A Thymoquinone, Embelin and Vilangin was evaluated along with their putative binding sites using Discovery Studio Version 3.1. In addition, molecular descriptors analysis using Molinspiration online tool was also carried out. The molecular physicochemical analysis revealed that Quercitin, Artoindonesianin-F & Origanol-A violated the five rules of thumb. With regard to druglikeness property, Thymoquinone exhibited better score compared to all other ligands. Docking studies and binding free energy calculations revealed that Vilangin has maximum interaction energy (-50.1 kcal/mol) and Thymoquinone with the least interaction energy (-18.1 kcal/mol) as compared to the other investigated ligands. Quercitrin is the only ligand showed interaction with Ser 195 amino acid residue. Therefore, it is strongly suggested that the present study outcomes might provide new insight in understanding these 14 ligands, as potential candidates for human neutrophil elastase (HNE) inhibitory activity.

Original languageEnglish
Pages (from-to)337-341
Number of pages5
JournalJournal of Chemical and Pharmaceutical Research
Volume5
Issue number10
Publication statusPublished - 2013

Fingerprint

Molecular Docking Simulation
Secretory Proteinase Inhibitory Proteins
Leukocyte Elastase
Ligands
Ellagic Acid
Human Activities
Binding Sites
Outcome Assessment (Health Care)
Amino Acids
thymoquinone

Keywords

  • Chrotacumines
  • Embelin
  • Grandols
  • Molecular docking
  • Molecular physicochemical properties
  • Rohitukine

ASJC Scopus subject areas

  • Pharmaceutical Science

Cite this

Molecular docking analysis of natural compounds as Human neutrophil elastase (HNE) inhibitors. / Narayanaswamy, Radhakrishnan; Lam, Kok Wai; Ismail, Intan Safinar.

In: Journal of Chemical and Pharmaceutical Research, Vol. 5, No. 10, 2013, p. 337-341.

Research output: Contribution to journalArticle

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