Molecular docking analysis of embelin and its metal complexes as human aldose reductase (HAR) inhibitor

Saba Maanvizhi, Radhakrishnan Narayanaswamy, Kok Wai Lam, Arumugam Gnanamani

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

In recent years regulation of the enzymatic activity of human aldose reductase (HAR) has been the main focus of investigation, due to its potential therapeutic application in Diabetes mellitus (DM). In the present study, the docking behaviour of human aldose reductase (HAR) with seven different ligands namely embelin, copper-embelin complex, zinc-embelin complex, vilangin and quercetin were evaluated along with their putative binding sites using Discovery Studio Version 3.1. Docking studies and binding free energy calculations revealed that vilangin has maximum interaction energy (-48.94 kcal/mol) and metformin with the least interaction energy (-19.52 kcal/mol) as compared to the other investigated ligands. Interestingly, copper-embelin complex fails to dock; this might be due poor protein-ligand interaction. Embelin, vilangin and quercetin showed interaction with Ser 2 amino acid residue respectively. Therefore, it is strongly suggested that the present study outcomes might provide new insight in understanding these seven ligands, as potential candidates for human aldose reductase (HAR) inhibitory activity & for the prevention of Diabetes mellitus (DM) associate disorders.

Original languageEnglish
Pages (from-to)165-168
Number of pages4
JournalDer Pharmacia Lettre
Volume6
Issue number2
Publication statusPublished - 2014

Fingerprint

Molecular Docking Simulation
Aldehyde Reductase
Coordination Complexes
Ligands
Quercetin
Copper
Diabetes Mellitus
Metformin
Human Activities
Zinc
Binding Sites
Outcome Assessment (Health Care)
embelin
Amino Acids
Proteins

Keywords

  • Diabetes mellitus
  • Docking
  • Embelin
  • Human aldose reductase
  • Metformin

ASJC Scopus subject areas

  • Pharmaceutical Science

Cite this

Molecular docking analysis of embelin and its metal complexes as human aldose reductase (HAR) inhibitor. / Maanvizhi, Saba; Narayanaswamy, Radhakrishnan; Lam, Kok Wai; Gnanamani, Arumugam.

In: Der Pharmacia Lettre, Vol. 6, No. 2, 2014, p. 165-168.

Research output: Contribution to journalArticle

Maanvizhi, Saba ; Narayanaswamy, Radhakrishnan ; Lam, Kok Wai ; Gnanamani, Arumugam. / Molecular docking analysis of embelin and its metal complexes as human aldose reductase (HAR) inhibitor. In: Der Pharmacia Lettre. 2014 ; Vol. 6, No. 2. pp. 165-168.
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