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.
Results
Showing 1 to 18 of 18 for “"Computer-Aided Drug Design"”.
-
Accelerated simulations and computer-aided drug design of membrane proteins
… ~30% of the proteome and more than 60% of drug targets. They play key roles in physiological functions, such as signal transduction, transport, ion regulation and enzymatic activities. Malfunction of these proteins result in deadly human diseases, such as paralysis, cancer, heart failure …
-
Computer-aided drug design and the biological evaluation of anti-cancer drugs
Computer-aided drug design has become a promising alternative to high-throughput screening by identifying potential hits in silico for in vitro evaluation. In this study a combination of ligand-based and structure-based virtual screening was performed to identify in silico hits. This was based on …
-
Refining computer-aided drug design routes for probing difficult protein targets and interfaces
… cancer treatments options are limited due to drug resistance, requiring additional drug development to improve patient survival rates. It is necessary to continuously develop new therapeutic approaches and identify novel targets, as cancer is ever-growing and adapting. Experimental research …
-
Computer-Aided Drug Design of G-quadruplex Structures: Harnessing Polarization for Rational Drug Design
… dissertation focuses on improving the rational design of GQ-binding ligands by advancing computational methods that better capture the structural and electrostatic properties of GQs. Central to this effort is the use of the classical Drude oscillator polarizable force field model to more …
-
Developing New Chemotherapeutic Agents Against Bone Resorption and Parasitic Diseases Through Computer -Aided Drug Design
… in optimizing existing inhibitors and ultimately designing novel ones.
-
Assessing and developing methods to explore the role of molecular shape in computer-aided drug design
… prediction might have a great influence on the drug discovery process. There are different approaches that might be used for this purpose, e.g. shape fingerprints and shape multipoles. Both methods describe the shape of molecules, discarding any chemical information, using numerical values. …
-
Computer-Aided Drug Design and Discovery, Screening and Synthesis of Small Molecule Inhibitors of Nucleoside Transporters
… appears to be the better tool for aiding in the design of new small molecule inhibitors. The hCNT3 pharmacophore failed to select active compounds and as such must be redesigned. The hCNT1 pharmacophore succeeded in identifying two moderately active compounds and when the hits were added into the …
-
Structure-based approaches applied to the study of pharmaceutical relevant targets
Computer Aided Drug Design/Discovery methods became complementary to traditional and modern drug discovery approaches. Indeed CADD is useful to improve and speed up the detection and the optimization of bioactive molecules. The present study is focused on the application of structure-based …
-
Protein and Water Modeling in Computer-Aided Drug Discovery
<p>The field of Computer-Aided Drug Design (CADD) is continuously evolving to improve protein modeling, a crucial step in the drug discovery process. However, limitations exist in how CADD accounts for the various configurations a protein can adopt due to different rotamer and protonation states of …
-
Determining and Exploiting Common Interactions in the Peptidyl Transferase Center for Enhanced Derivative and Bidentate Design
… deaths a year. Ribosomes serve as an ideal drug target being frequently targeted by antibiotics and having a highly conserved structure with few options for resistance. However, computer aided drug design (CADD) using ribosome crystal structures presents several challenges and is …
-
ARTIFICIAL INTELLIGENCE (AI) APPROACHES IN DRUG DISCOVERY: DEVELOPMENT AND VALIDATION OF NEW STRATEGIES IN VIRTUAL SCREENING CAMPAIGNS
The field of drug discovery is increasingly benefitting from the advent of artificial intelligence (AI), which has proven to enhance both the efficiency and accuracy of Computer-Aided Drug Design (CADD), while significantly reducing the associated costs and timelines. This Work examines various …
-
Design and synthesis of novel compounds as fatty acids binding protein inhibitors and as gallium-68 chelators for positron emission tomography
… chapters are discussed. In the first one, the design of new Fatty acid binding protein 4 inhibitors is discussed. In the second one, the design of two targeting peptide bioconjugates for the detection of cancers is reported. Fatty acid binding proteins are a class of proteins involved …
-
Dynamics and Electrostatics of Membrane Proteins using Polarizable Molecular Dynamics Simulations
… structure, we showed key interactions which aided to stabilize model helices in bilayers. Finally, we showed potential inductive effects of key microswitch residues underlying prototypical G-Protein coupled receptor activation. This dissertation has helped to show the importance of including …
-
Mapping Ligand Binding Sites in hERG1 Channel with Biomolecular Simulations
… phase in the ventricular action potential. The drug-induced blockade of the channel is a frequent side effect of various classes of drugs which can cause QT interval prolongation. The consequent cardiac arrhythmia, known as acquired long QT syndrome, has led to the withdrawal of several approved …
-
Characterisation of novel alpha1-adrenoceptor ligands
… the 5-HT1A-R off-target affinity. In this study, computer-aided drug design, structure-activity relationship, and molecular pharmacology methods were used to identify α1A-AR subtype selective compounds with reduced 5-HT1A-R off-target affinity. In silico database screening identified 2 …
-
Design of Selective Plasmodium falciparum Kinase Inhibitors using Computer-Aided Drug Discovery
… resistance is crucial. This target-based drug discovery campaign is based on the following Plasmodium kinases: Plasmodium falciparum phosphatidylinositol 4-kinase (PfPI4K) and Plasmodium falciparum cyclic guanosine monophosphate (cGMP)-dependent Protein Kinase (PfPKG). The aim of this …
-
Structural Dynamics and Electrostatic Properties of the VEGF and PIM-1 Oncogenic Promoter G-Quadruplexes from Polarizable Molecular Dynamics Simulations
G-Quadruplexes (GQs) are higher ordered nucleic acid structures that form within regions of DNA and RNA that are enriched with guanine nucleobases. These structures are highly stable and have been shown to function in genomic maintenance and regulating key biological processes. Due to their role in …