Global ETD Search
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Showing 1 to 12 of 12 for “"Pharmacophore model"”.
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Computational Ligand-Based CNS Therapeutic Design: The Search for Novel-Scaffold Norepinephrine Transporter Inhibitors
… modes of MAT ligands. In this study an in silico pharmacophore model was created using a ligand-based method aimed at drug screening for the ability to specifically inhibit NET, using Molecular Operating Environment software. A group of four structurally-diverse compounds with high NET binding …
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Structure guided discovery of inhibitors of indoleamine 2,3-dioxygenase (IDO1)
… inhibitors (phenylhydrazine, IC50:0.3 M). A pharmacophore model was developed based on the predicted binding mode of inhibitory fragments. The use of Goldscore, Chemscore, ChemPLP and Astex Statistical Potential (ASP) scoring functions for sampling and rescoring were assessed to find a …
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Novel Core Scaffolds for the Development of Subtype Selective Estrogen Receptor Ligands
… of ERbeta selective agonists we described a pharmacophore model that we believed would aid in ligand design. Using this model we developed a series of ERbeta potency and efficacy selective agonists. The new pharmacological profiles of estrogens that we have developed will provide researchers …
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New quinazoline analogues as NF-κB activation inhibitors
… of compounds based on quinazoline scaffold pharmacophore model which may have high binding affinity with p50 subunit of NF-κB. The compound series with phenyl substitution at position 2 of quinazoline proved to be more effective at inhibiting NF-κB function both theoretically and …
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Three-Dimensional (3D) pharmacophore-based identification of possible ATP-synthase inhibitors for mycobacterium tuberculosis (Mtb)
… descriptors (ligands) were then used to generate pharmacophore models of varying quality and features. A pharmacophore model is a set of features that a ligand requires to be recognized by the drug target, Mtb ATP-synthase.
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Development of pharmacophore and comfa study of rigid and flexible sigma 2 receptor ligands
In the present study a pharmacophore and CoMFA model was derived for sigma 2 (62) receptors by using Sybyl 7.2 Software Package. The CoMFA studies used 22 bioactive molecules as a training set and 4 molecules as a test set for the o2 receptor ligands. The geometries and electrostatic charges of all …
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Protein kinases: Structure modeling, inhibition, and protein-protein interactions
… For these reasons, we developed a new homology modeling approach to facilitate modeling non-crystallized protein kinases and protein kinase states. Our homology modeling approach was able to model proteins having long amino acid sequences and multiple protein domains with reliable model quality …
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BIOISOSTERES OF AMPA: CONFORMATIONAL ANALYSIS AND STRUCTURE ACTIVITY RELATIONSHIP
… diverse inhibitors to begin constructing a pharmacophore model of the SXc- substrate binding site.
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BIOISOSTERES OF AMPA: CONFORMATIONAL ANALYSIS AND STRUCTURE ACTIVITY RELATIONSHIP
… diverse inhibitors to begin constructing a pharmacophore model of the SXc- substrate binding site.
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Novel pharmacophore clustering methods for protein binding site comparison
… representation afforded by 3D complex-based pharmacophores. A pharmacophore model provides a description of a binding site, consisting of a group of chemical features arranged in three-dimensional space, that can be used to represent biological activities. Two different pharmacophore …
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Structural analysis of LMO2 for the development of a small molecule inhibitor
… LMO2 expression in T-cells. Transgenic mouse models of LMO2 induced T cell neoplasias showed that enforced LMO2 expression caused accumulation of immature thymic T cells, followed by clonal T cell tumours with long latency. LMO2 is therefore a specific therapeutic target as not only is it …
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Development of pharmacophore and CoMFA studies for sigma2 receptor ligands
This study describes the development of a pharmacophore and CoMIFA model for sigma 2 ([sigma]_2) receptor ligands. CoMFA studies were performed for 32 bioactive [sigma]_2 receptor ligands using the radioligand [H 3] (+) DTG in the presence of pentazocine. The pharmacophore was derived using …