Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 109 for “"pharmacophore"”.
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Fragment synthesis: pharmacophore and diversity oriented approaches
This thesis explores two approaches to fragment-based drug discovery. First, protein target CK2 was chosen due to its importance in the cancer phenotype. A literature fragment, NMR154L, proved to be a promising compound for fragment development, due to its binding at the interface site of the …
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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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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 …
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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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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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Computer-Aided Drug Design and Discovery, Screening and Synthesis of Small Molecule Inhibitors of Nucleoside Transporters
<p>Using prior biological data, pharmacophore models were made for hCNT1, hCNT3, hENT1, and hENT4. The hCNT3 and hCNT1 pharmacophore were used to select compounds for biological testing. The NBMPR analogue and dipyridamole analogue hENT1 pharmacophores were compared to each other and to a combined …
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Pharmacophore derivation using discotech and comparison of semi-emperical, AB initio and density functional CoMFA studies for sigma 1 and sigma 2 receptor-ligands
This study describes the development of pharmacophore and CoMFA models for sigma receptor ligands. CoMFA studies were performed for 48 bioactive sigma 1 receptorligands using [H^3 ](+) pentazocine as the radioligand, for 30 PCP derivatives for sigma 1 receptor-ligands using [^3H](+)SK-F 10047 as …
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Efforts toward an enantioselective total synthesis of (–)-oxazolomycin B and simplified chemical probes for proteomics studies; pharmacophore-directed retrosynthesis applied to gracilin A : simplified bioactive derivatives.
… natural products and the recent adoption of a pharmacophore-directed retrosynthesis strategy, we sought an efficient, modular synthesis of the intricate spiro-βlactone γ-lactam core of the oxazolomycins that would allow the construction of simplified derivatives bearing terminal alkynes. A …
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Improving Posing and Ranking of Molecular Docking
… to the posing and ranking, we present the pharmacophore concept. A pharmacophore is an ensemble of physiochemical descriptors associated with a biological target that elucidates common interaction patterns of ligands with that target. We introduce a novel pharmacophore inference algorithm …
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Molecular modeling of sigma 1 and sigma 2 receptor ligands: pharmacophore development and comparison using discotech and bioactivity prediction comparison of ab initio and density functional comfa studies for spiro and other receptor ligands
… of biological receptor ligands often encompasses pharmacophore development and Comparative Molecular Field Analysis (CoMFA). Pharmacophore models are developed to understand the unique features such as binding groups that make a ligand bioactive. CoMFA uses experimental data of molecules, …
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Defining Novel Clusters of PPAR gamma Partial Agonists for Virtual Screening
… like virtual screening, molecular docking, and pharmacophore modeling, allow us to determine and characterize markers of varying levels of agonism. An extensive search of the RCSB Protein Data Bank found 62 structures of PPARγ resolved with partial agonists. Cross-docking was performed and found …
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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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Scaffold Perception, ComPharmacophore Model Development, And Quantitative Structure-Affinity Relationships Of Sigma Site Ligands
… review of the existing literature covering pharmacophore development for σ receptors was undertaken with the intent to develop computational models to assist in ligand-based drug design efforts. Inspired by the lack of pharmacophore models with general utility, and confronted by the …
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Experimental and computational methods for identification of novel fungal histone acetyltransferase Rtt109 inhibitors
… relationship (3D-QSAR) analysis, pharmacophore modeling, and Support Vector Machine (SVM) mining. An initial experimental screening of 82,861 compounds (HTS1) yielded hits with activity ranging from 0.49 - 17.5 µM against Rtt109. The molecular dynamics simulation of Rtt109 …
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Pharmacophore-directed retrosynthesis (PDR) and Density functional theory studies applied to the potent ion channel inhibitor waixenicin A : synthetic studies toward a more stable salarin C congener, thia-salarin C, through the lens of PDR.
… in the vinylogous acetal, which is the proposed pharmacophore. Pharmacophore-directed retrosynthesis (PDR) was also applied to WaixA leading to the design and synthesis of a series of monocyclic derivatives bearing the proposed pharmacophore. The ability of these highly simplified WaixA …
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Analysis of molecular conformations using relative planes
… recognition features in order to determine the pharmacophore of the drug. This is a particularly difficult problem when the drug is a flexible molecule with many energetically accessible conformations. In this research an innovative approach to calculate the relative displacement and orientation …
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Fluorescent ajoenes as a mechanistic probe for cancer
… groups on the termini of the ajoene pharmacophore.
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Relationship Between Flavonoid Structure And Phase-II Metabolism
… prediction models for UGT 1A8 and UGT1A9 using pharmacophore and 2-D/3-D QSAR modeling techniques; 4) study the effect of change in backbone on the disposition of flavonoids in Caco-2 cells; 5) study the rate-limiting role of efflux transporters in the disposition of flavonols in Caco-2 cells; …
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Novel Bifunctional Ligands For Neuropathic Pain: Design and Synthesis of Overlapping Pharmacophores of Opioid and Melanocortin Ligands
… and cyclic peptides based on the overlapping pharmacophores of endogenous melanocyte stimulating hormone and opioid ligands are designed through computational aided molecular modeling and synthesized. Throughout the studies the opioid pharmacophore is maintained towards the N-terminal while …
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Part 1: Isolation of Orexin Receptor Regulators via a Microarray-Based,Two-Color Cell Binding Screen. Part II: Targeted Inactivation of Proteins triggered by Visible Light.
… used to do so. We also demonstrated that the pharmacophore of a hit peptoid can be rapidly identified through sarcosine scanning. Subsequent modifications of the pharmacophore yielded a potent antagonist (IC50 = 1.7 ? and an allosteric potentiator (EC50 = 120 nM) of the orexin receptor. Part …
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