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Molecular docking studies of anti-cancerous candidates in Hippophae rhamnoides and Hippophae salicifolia.

Usha T, Middha SK, Goyal AK, Karthik M, Manoj D, Faizan S, Goyal P, Prashanth H, Pande V - J Biomed Res (2014)

Bottom Line: Docking studies revealed that four compounds, isorhamnetin-7-rhamnoside, quercetin-3-glucoside-7-rhamnoside (present in H. rhamnoides), zeaxanthin, and translutein (present in H. salicifolia) significantly bind with binding energies -17.1534, -14.7936, -10.2105 and -17.2217 Kcal/mol, respectively, even though they slightly deviate from Lipinski's rule.Absorption, distribution, metabolism, excretion and toxicity (ADME/tox) analyses of these compounds and their stereoisomers showed that they were less toxic and non-mutagenic.Amongst them, isorhamntein-7-rhamnoside showed hepatotoxicity.

View Article: PubMed Central - PubMed

Affiliation: Department of Biochemistry and Biotechnology, Maharani Lakshmi Ammanni College For Women, Bangalore, India.

ABSTRACT
Actinorhizal plants contain numerous antioxidants that may play a crucial role in preventing the formation of tumors. H-Ras p21, a member of the Ras-GTPase family, is a promising target to treat various kinds of cancers. An in silico docking study was carried out to identify the inhibitory potential of compounds of these plants against H-Ras by using Discovery Studio 3.5 and by using Autodock 4.2. Docking studies revealed that four compounds, isorhamnetin-7-rhamnoside, quercetin-3-glucoside-7-rhamnoside (present in H. rhamnoides), zeaxanthin, and translutein (present in H. salicifolia) significantly bind with binding energies -17.1534, -14.7936, -10.2105 and -17.2217 Kcal/mol, respectively, even though they slightly deviate from Lipinski's rule. Absorption, distribution, metabolism, excretion and toxicity (ADME/tox) analyses of these compounds and their stereoisomers showed that they were less toxic and non-mutagenic. Amongst them, isorhamntein-7-rhamnoside showed hepatotoxicity. Hence, these compounds can be further investigated in vivo to optimize their formulation and concentration and to develop potential chemical entities for the prevention and treatment of cancers.

No MeSH data available.


Related in: MedlinePlus

A LIGPLOT of the interactions of GNP ligand with the residues of the H-Ras 5p21.The atoms are color-coded as follows: carbon, black; nitrogen, blue; oxygen, red; and phosphorus, purple. The ligand's bonds are shown in purple, and those of the protein residues are in orange. Hydrogen bonds between protein and ligand are represented by green dotted lines, lengths in angstroms, residues involved in non-bonded contacts with the ligand are represented by the arcs, with corresponding arcs on the relevant atoms of the ligand.
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f02: A LIGPLOT of the interactions of GNP ligand with the residues of the H-Ras 5p21.The atoms are color-coded as follows: carbon, black; nitrogen, blue; oxygen, red; and phosphorus, purple. The ligand's bonds are shown in purple, and those of the protein residues are in orange. Hydrogen bonds between protein and ligand are represented by green dotted lines, lengths in angstroms, residues involved in non-bonded contacts with the ligand are represented by the arcs, with corresponding arcs on the relevant atoms of the ligand.

Mentions: A 3D image generated of H-Ras (5p21) bound to a ligand molecule phosphoaminophosphonic acid-guanylate ester (GNP) by Raster3D in PDBsum was used to study the ligand and receptor interactions. The ligplot (Fig. 2) clearly indicates the hydrophilic interactions of the ligand with the residues like ASP119 (A), GLY15(A), SER17(A), LYS16(A), GLY60(A), THR35(A), ALA18(A), ASP30(A), VAL 29(A), ASN116(A), and ALA146(A) (Fig. 2). Some of these amino acid residues were also found to be bound to the ligand molecules of H. salicifolia and H. rhamnoides after docking studies.


Molecular docking studies of anti-cancerous candidates in Hippophae rhamnoides and Hippophae salicifolia.

Usha T, Middha SK, Goyal AK, Karthik M, Manoj D, Faizan S, Goyal P, Prashanth H, Pande V - J Biomed Res (2014)

A LIGPLOT of the interactions of GNP ligand with the residues of the H-Ras 5p21.The atoms are color-coded as follows: carbon, black; nitrogen, blue; oxygen, red; and phosphorus, purple. The ligand's bonds are shown in purple, and those of the protein residues are in orange. Hydrogen bonds between protein and ligand are represented by green dotted lines, lengths in angstroms, residues involved in non-bonded contacts with the ligand are represented by the arcs, with corresponding arcs on the relevant atoms of the ligand.
© Copyright Policy
Related In: Results  -  Collection

Show All Figures
getmorefigures.php?uid=PMC4197392&req=5

f02: A LIGPLOT of the interactions of GNP ligand with the residues of the H-Ras 5p21.The atoms are color-coded as follows: carbon, black; nitrogen, blue; oxygen, red; and phosphorus, purple. The ligand's bonds are shown in purple, and those of the protein residues are in orange. Hydrogen bonds between protein and ligand are represented by green dotted lines, lengths in angstroms, residues involved in non-bonded contacts with the ligand are represented by the arcs, with corresponding arcs on the relevant atoms of the ligand.
Mentions: A 3D image generated of H-Ras (5p21) bound to a ligand molecule phosphoaminophosphonic acid-guanylate ester (GNP) by Raster3D in PDBsum was used to study the ligand and receptor interactions. The ligplot (Fig. 2) clearly indicates the hydrophilic interactions of the ligand with the residues like ASP119 (A), GLY15(A), SER17(A), LYS16(A), GLY60(A), THR35(A), ALA18(A), ASP30(A), VAL 29(A), ASN116(A), and ALA146(A) (Fig. 2). Some of these amino acid residues were also found to be bound to the ligand molecules of H. salicifolia and H. rhamnoides after docking studies.

Bottom Line: Docking studies revealed that four compounds, isorhamnetin-7-rhamnoside, quercetin-3-glucoside-7-rhamnoside (present in H. rhamnoides), zeaxanthin, and translutein (present in H. salicifolia) significantly bind with binding energies -17.1534, -14.7936, -10.2105 and -17.2217 Kcal/mol, respectively, even though they slightly deviate from Lipinski's rule.Absorption, distribution, metabolism, excretion and toxicity (ADME/tox) analyses of these compounds and their stereoisomers showed that they were less toxic and non-mutagenic.Amongst them, isorhamntein-7-rhamnoside showed hepatotoxicity.

View Article: PubMed Central - PubMed

Affiliation: Department of Biochemistry and Biotechnology, Maharani Lakshmi Ammanni College For Women, Bangalore, India.

ABSTRACT
Actinorhizal plants contain numerous antioxidants that may play a crucial role in preventing the formation of tumors. H-Ras p21, a member of the Ras-GTPase family, is a promising target to treat various kinds of cancers. An in silico docking study was carried out to identify the inhibitory potential of compounds of these plants against H-Ras by using Discovery Studio 3.5 and by using Autodock 4.2. Docking studies revealed that four compounds, isorhamnetin-7-rhamnoside, quercetin-3-glucoside-7-rhamnoside (present in H. rhamnoides), zeaxanthin, and translutein (present in H. salicifolia) significantly bind with binding energies -17.1534, -14.7936, -10.2105 and -17.2217 Kcal/mol, respectively, even though they slightly deviate from Lipinski's rule. Absorption, distribution, metabolism, excretion and toxicity (ADME/tox) analyses of these compounds and their stereoisomers showed that they were less toxic and non-mutagenic. Amongst them, isorhamntein-7-rhamnoside showed hepatotoxicity. Hence, these compounds can be further investigated in vivo to optimize their formulation and concentration and to develop potential chemical entities for the prevention and treatment of cancers.

No MeSH data available.


Related in: MedlinePlus