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In silico Analysis of Natural Compounds as Modulators of Type I Collagen
Radhakrishnan Narayanaswamy, Lam Kok Wai, Norhaizan Mohd Esa, Intan Safinar Ismail 조선대학교 기초과학연구원 2016 조선자연과학논문집 Vol.9 No.3
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
Radhakrishnan Narayanaswamy, Lam Kok Wai, Intan Safinar Ismail 조선대학교 기초과학연구원 2017 조선자연과학논문집 Vol.10 No.1
Demand for a new anti-malarial drug has been dramatically increasing in the recent years. Plasmodium falciparum enoyl-acyl carrier protein reductase (PfENR) plays a vital role in fatty acid elongation process, which now emerged as a new important target for the development of anti-microbial and anti-parasitic molecules. In the present study, 19 compounds namely alginic acid, atropine, chlorogenic acid, chrotacumine A & B, coenzyme Q1, 4-coumaric acid, curcumin, ellagic acid, embelin, 5-O-methyl embelin, eugenyl glucoside, glabridin, hyoscyamine, nordihydroguaiaretic acid, rohitukine, scopolamine, tlatlancuayin and ursolic acid were evaluated on their docking behaviour on P. falciparum enoyl-acyl carrier protein reductase (PfENR) using Auto dock 4.2. The docking studies and binding free energy calculations exhibited that glabridin gave the highest binding energy (-8.07 kcal/mol) and 4-coumaric acid in contrast showed the least binding energy (-4.83 kcal/mol). All ligands except alginic acid, ellagic acid, hyoscyamine and glabridin interacted with Gln409 amino acid residue. Interestingly four ligands namely coenzyme Q1, 4-coumaric acid, embelin and 5-O-methyl embelin interacted with Gln409 amino acid residue present in both chains (A & B) of PfENR protein. Thus, the results of this present study exhibited the potential of these 19 ligands as P. falciparum enoyl-acyl carrier protein reductase (PfENR) inhibitory agents and also as anti-malarial agents.
In silico Analysis of Natural Compounds as Modulators of Type I Collagen
Narayanaswamy, Radhakrishnan,Wai, Lam Kok,Esa, Norhaizan Mohd,Ismail, Intan Safinar The Basic Science Institute Chosun University 2016 조선자연과학논문집 Vol.9 No.3
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.
Narayanaswamy, Radhakrishnan,Wai, Lam Kok,Ismail, Intan Safinar The Basic Science Institute Chosun University 2017 조선자연과학논문집 Vol.10 No.1
Demand for a new anti-malarial drug has been dramatically increasing in the recent years. Plasmodium falciparum enoyl-acyl carrier protein reductase (PfENR) plays a vital role in fatty acid elongation process, which now emerged as a new important target for the development of anti-microbial and anti-parasitic molecules. In the present study, 19 compounds namely alginic acid, atropine, chlorogenic acid, chrotacumine A & B, coenzyme $Q_1$, 4-coumaric acid, curcumin, ellagic acid, embelin, 5-O-methyl embelin, eugenyl glucoside, glabridin, hyoscyamine, nordihydroguaiaretic acid, rohitukine, scopolamine, tlatlancuayin and ursolic acid were evaluated on their docking behaviour on P. falciparum enoyl-acyl carrier protein reductase (PfENR) using Auto dock 4.2. The docking studies and binding free energy calculations exhibited that glabridin gave the highest binding energy (-8.07 kcal/mol) and 4-coumaric acid in contrast showed the least binding energy (-4.83 kcal/mol). All ligands except alginic acid, ellagic acid, hyoscyamine and glabridin interacted with Gln409 amino acid residue. Interestingly four ligands namely coenzyme $Q_1$, 4-coumaric acid, embelin and 5-O-methyl embelin interacted with Gln409 amino acid residue present in both chains (A & B) of PfENR protein. Thus, the results of this present study exhibited the potential of these 19 ligands as P. falciparum enoyl-acyl carrier protein reductase (PfENR) inhibitory agents and also as anti-malarial agents.