Limits...
Predicting in silico which mixtures of the natural products of plants might most effectively kill human leukemia cells?

El-Shemy HA, Aboul-Enein KM, Lightfoot DA - Evid Based Complement Alternat Med (2013)

Bottom Line: Improvements in effectiveness were predicted for artificial combinations of 2 or 3 natural products.Among natural products, the combinations of aloe emodin with mevinolin and honokiol were predicted to be the most effective combination for AML-related predicted binding proteins.Therefore, plant extracts may in future provide more effective medicines than the single purified natural products of modern medicine, in some cases.

View Article: PubMed Central - PubMed

Affiliation: Faculty of Agriculture Research Park (FARP) and Department of Biochemistry, Faculty of Agriculture, Cairo University, Giza 12513, Egypt.

ABSTRACT
The aim of the analysis of just 13 natural products of plants was to predict the most likely effective artificial mixtures of 2-3 most effective natural products on leukemia cells from over 364 possible mixtures. The natural product selected included resveratrol, honokiol, chrysin, limonene, cholecalciferol, cerulenin, aloe emodin, and salicin and had over 600 potential protein targets. Target profiling used the Ontomine set of tools for literature searches of potential binding proteins, binding constant predictions, binding site predictions, and pathway network pattern analysis. The analyses indicated that 6 of the 13 natural products predicted binding proteins which were important targets for established cancer treatments. Improvements in effectiveness were predicted for artificial combinations of 2 or 3 natural products. That effect might be attributed to drug synergism rather than increased numbers of binding proteins bound (dose effects). Among natural products, the combinations of aloe emodin with mevinolin and honokiol were predicted to be the most effective combination for AML-related predicted binding proteins. Therefore, plant extracts may in future provide more effective medicines than the single purified natural products of modern medicine, in some cases.

No MeSH data available.


Related in: MedlinePlus

Aloe emodin was predicted to be bound at the centre surrounded by the amino acid residues from the active site of 2GDZ. It can be seen that aloe emodin forms 4 hydrogen bonded interactions with the residues of the active site. These hydrogen bonded interactions are partly responsible for stabilizing the ligand-protein complex. In addition the hydrophobic interactions present between the ligand and the protein are displayed as wireframe spheres.
© Copyright Policy - open-access
Related In: Results  -  Collection


getmorefigures.php?uid=PMC3569894&req=5

fig2: Aloe emodin was predicted to be bound at the centre surrounded by the amino acid residues from the active site of 2GDZ. It can be seen that aloe emodin forms 4 hydrogen bonded interactions with the residues of the active site. These hydrogen bonded interactions are partly responsible for stabilizing the ligand-protein complex. In addition the hydrophobic interactions present between the ligand and the protein are displayed as wireframe spheres.

Mentions: Among the ligand-protein binding interactions of significance was aloe emodin predicted to bind to the protein 15-hydroxyprostaglandin dehydrogenase type1 (2GDZ; Figure 2). Aloe emodin was predicted to bind at the center of the structure surrounded by the amino acid residues from the active site of 2GDZ. It can be seen that aloe emodin forms 4 hydrogen bond interactions with the residues of the active site. These hydrogen bond interactions were predicted to stabilize the ligand-protein complex. The human 15-hydroxyprostaglandin dehydrogenase type1 has been reported to be elevated in abundance and activity in AML cell lines [7].


Predicting in silico which mixtures of the natural products of plants might most effectively kill human leukemia cells?

El-Shemy HA, Aboul-Enein KM, Lightfoot DA - Evid Based Complement Alternat Med (2013)

Aloe emodin was predicted to be bound at the centre surrounded by the amino acid residues from the active site of 2GDZ. It can be seen that aloe emodin forms 4 hydrogen bonded interactions with the residues of the active site. These hydrogen bonded interactions are partly responsible for stabilizing the ligand-protein complex. In addition the hydrophobic interactions present between the ligand and the protein are displayed as wireframe spheres.
© Copyright Policy - open-access
Related In: Results  -  Collection

Show All Figures
getmorefigures.php?uid=PMC3569894&req=5

fig2: Aloe emodin was predicted to be bound at the centre surrounded by the amino acid residues from the active site of 2GDZ. It can be seen that aloe emodin forms 4 hydrogen bonded interactions with the residues of the active site. These hydrogen bonded interactions are partly responsible for stabilizing the ligand-protein complex. In addition the hydrophobic interactions present between the ligand and the protein are displayed as wireframe spheres.
Mentions: Among the ligand-protein binding interactions of significance was aloe emodin predicted to bind to the protein 15-hydroxyprostaglandin dehydrogenase type1 (2GDZ; Figure 2). Aloe emodin was predicted to bind at the center of the structure surrounded by the amino acid residues from the active site of 2GDZ. It can be seen that aloe emodin forms 4 hydrogen bond interactions with the residues of the active site. These hydrogen bond interactions were predicted to stabilize the ligand-protein complex. The human 15-hydroxyprostaglandin dehydrogenase type1 has been reported to be elevated in abundance and activity in AML cell lines [7].

Bottom Line: Improvements in effectiveness were predicted for artificial combinations of 2 or 3 natural products.Among natural products, the combinations of aloe emodin with mevinolin and honokiol were predicted to be the most effective combination for AML-related predicted binding proteins.Therefore, plant extracts may in future provide more effective medicines than the single purified natural products of modern medicine, in some cases.

View Article: PubMed Central - PubMed

Affiliation: Faculty of Agriculture Research Park (FARP) and Department of Biochemistry, Faculty of Agriculture, Cairo University, Giza 12513, Egypt.

ABSTRACT
The aim of the analysis of just 13 natural products of plants was to predict the most likely effective artificial mixtures of 2-3 most effective natural products on leukemia cells from over 364 possible mixtures. The natural product selected included resveratrol, honokiol, chrysin, limonene, cholecalciferol, cerulenin, aloe emodin, and salicin and had over 600 potential protein targets. Target profiling used the Ontomine set of tools for literature searches of potential binding proteins, binding constant predictions, binding site predictions, and pathway network pattern analysis. The analyses indicated that 6 of the 13 natural products predicted binding proteins which were important targets for established cancer treatments. Improvements in effectiveness were predicted for artificial combinations of 2 or 3 natural products. That effect might be attributed to drug synergism rather than increased numbers of binding proteins bound (dose effects). Among natural products, the combinations of aloe emodin with mevinolin and honokiol were predicted to be the most effective combination for AML-related predicted binding proteins. Therefore, plant extracts may in future provide more effective medicines than the single purified natural products of modern medicine, in some cases.

No MeSH data available.


Related in: MedlinePlus