Journal of Integrative Natural Science (통합자연과학논문집)

The Basic Science Institute Chosun University (조선대학교 기초과학연구원)
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In silico Analysis of Natural Compounds as Modulators of Type I Collagen

  • Narayanaswamy, Radhakrishnan (Department of Nutrition and Dietetics, Faculty of Medicine and Health Sciences, Universiti Putra Malaysia) ;
  • Wai, Lam Kok (Faculty of Pharmacy, Universiti Kebangsaan Malaysia (UKM)) ;
  • Esa, Norhaizan Mohd (Department of Nutrition and Dietetics, Faculty of Medicine and Health Sciences, Universiti Putra Malaysia) ;
  • Ismail, Intan Safinar (Laboratory of Natural Products, Institute of Bioscience (IBS), Universiti Putra Malaysia (UPM))
  • Received : 2016.07.11
  • Accepted : 2016.09.25
  • Published : 2016.09.30
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Abstract

Collagen plays a vital role in the maintenance of structure and function of a human body. It has been widely applied in various fields including biomedical, cosmeceutical, food, pharmaceutical and tissue engineering. In the present study, the docking behaviour of type I collagen with 15 different ligands namely hydroxymethylfurfural, methylglyoxal, methylsyringate, O-methoxyacetophenone, 3-phenyllactic acid, 4-hydroxybenzoic acid, kojic acid, lumichrome, galangin, artoindonesianin F, caffeic acid, 4-coumaric acid, origanol A, thymoquinone and quercetin was evaluated along with their putative binding sites using Discovery Studio Version 3.1. Docking studies and binding free energy calculations revealed that origanol A has maximum interaction energy (-40.48 kcal/mol) and quercetin with the least interaction energy (-15.44 kcal/mol) as compared to the other investigated ligands. Three ligands which are galangin, methylsyringate and origanol A were shown to interact with Asp21 amino acid residue of chain B (type I collagen). Therefore, it is strongly suggested that the outcomes from the present study might provide new insight in understanding these 15 ligands as potential type I collagen modulators for the prevention of collagen associate disorders.

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References

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