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Search for the pharmacophore of histone deacetylase inhibitors using pharmacophore query and docking study.

Haji Agha Bozorgi A, Zarghi A - Iran J Pharm Res (2014)

Bottom Line: This approach reduces the overall cost associated with the discovery and development of a new drug.Our model consists of 5 features: Hydrogen bond donors, Hydrogen bond acceptors, H-bond donor/acceptors, Aromatic ring centers, and hydrophobic centers.With the aid of this pharmacophore model and docking result, 3D searches in large databases can be performed, leading to a significant enrichment of active analogs.

View Article: PubMed Central - PubMed

Affiliation: Department of Medicinal Chemistry, Faculty of Pharmacy, Shahid Beheshti University of Medical Sciences.

ABSTRACT
Histone deacetylase inhibitors have gained a great deal of attention recently for the treatment of cancers and inflammatory diseases. So design of new inhibitors is of great importance in pharmaceutical industries and labs. Creating pharmacophor models in order to design new molecules or search a library for finding lead compounds is of great interest. This approach reduces the overall cost associated with the discovery and development of a new drug. Here we elaborated an exact pharmacophore model for histone deacetylase inhibitors by using pharmacophore query and docking study. The data set used for the modelling exercise comprised of 383 molecules collated from the original literature. These molecules were used to crating the model and docking study was held with Zolinza, the recently FDA approved drug as potent histone deacetylase inhibitor. Our model consists of 5 features: Hydrogen bond donors, Hydrogen bond acceptors, H-bond donor/acceptors, Aromatic ring centers, and hydrophobic centers. With the aid of this pharmacophore model and docking result, 3D searches in large databases can be performed, leading to a significant enrichment of active analogs.

No MeSH data available.


Related in: MedlinePlus

2D pharmacophor model for histone deacetylase inhibitors
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Figure 4: 2D pharmacophor model for histone deacetylase inhibitors


Search for the pharmacophore of histone deacetylase inhibitors using pharmacophore query and docking study.

Haji Agha Bozorgi A, Zarghi A - Iran J Pharm Res (2014)

2D pharmacophor model for histone deacetylase inhibitors
© Copyright Policy
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4232781&req=5

Figure 4: 2D pharmacophor model for histone deacetylase inhibitors
Bottom Line: This approach reduces the overall cost associated with the discovery and development of a new drug.Our model consists of 5 features: Hydrogen bond donors, Hydrogen bond acceptors, H-bond donor/acceptors, Aromatic ring centers, and hydrophobic centers.With the aid of this pharmacophore model and docking result, 3D searches in large databases can be performed, leading to a significant enrichment of active analogs.

View Article: PubMed Central - PubMed

Affiliation: Department of Medicinal Chemistry, Faculty of Pharmacy, Shahid Beheshti University of Medical Sciences.

ABSTRACT
Histone deacetylase inhibitors have gained a great deal of attention recently for the treatment of cancers and inflammatory diseases. So design of new inhibitors is of great importance in pharmaceutical industries and labs. Creating pharmacophor models in order to design new molecules or search a library for finding lead compounds is of great interest. This approach reduces the overall cost associated with the discovery and development of a new drug. Here we elaborated an exact pharmacophore model for histone deacetylase inhibitors by using pharmacophore query and docking study. The data set used for the modelling exercise comprised of 383 molecules collated from the original literature. These molecules were used to crating the model and docking study was held with Zolinza, the recently FDA approved drug as potent histone deacetylase inhibitor. Our model consists of 5 features: Hydrogen bond donors, Hydrogen bond acceptors, H-bond donor/acceptors, Aromatic ring centers, and hydrophobic centers. With the aid of this pharmacophore model and docking result, 3D searches in large databases can be performed, leading to a significant enrichment of active analogs.

No MeSH data available.


Related in: MedlinePlus