Chemicals and Drugs Commons^™

Incorporating Solvation Thermodynamic Mapping In Computer-Aided Drug Design, Yeonji Ji

Dissertations, Theses, and Capstone Projects

Advancements in computational techniques have revolutionized structure-based drug design, substantially improving the efficiency and effectiveness of the drug discovery process by reducing time, costs, and labor requirements. These advancements include various methods, such as investigating small molecule ligands binding to proteins, exploring alternative protein conformations, and solvation mapping on the protein surfaces. Among these methods, understanding the correlation between protein-ligand binding and the role of solvation is important.

A fundamental concept in protein-ligand binding is shape and electrostatic complementarity, which is complicated by the inherent flexibility of proteins. In the absence of small molecule ligands, proteins are complementary to surface …

Advancement In In-Silico Drug Discovery From Virtual Screening Molecular Dockings To De-Novo Drug Design Transformer-Based Generative Ai And Reinforcement Learning, Dony Ang

Computational and Data Sciences (PhD) Dissertations

The field of drug discovery has seen remarkable advancements over the past few decades, transitioning from traditional experimental methods to highly sophisticated computational approaches. One of the pivotal techniques in this evolution is virtual screening, which utilizes molecular docking to predict the interaction between small molecules and target proteins. This method has significantly accelerated the initial stages of drug discovery by enabling the high-throughput screening of large chemical libraries. By simulating the binding affinity and stability of potential drug candidates, virtual screening has become a cornerstone in identifying promising compounds for further development.

A notable application of virtual screening was …

Education Of The Effects Of Obesity Medications And A Stepwise Approach To Mitigate Prevalence And Encourage Lifestyle Medicine For Primary Care Physicians, Kiely M. Curran

Department of Nutrition Student Projects

My Capstone project is an Educational Manual that emphasizes a healthcare team approach to the treatment and management of obesity. The Educational Manual consists of a standardized protocol in management of obesity in patients and a document with summarized references for primary care providers; and a simplified document for patient education. There is a growing interest in the usage of obesity medications. The purpose of my Capstone project is to provide a simplified manual for the primary care provider to reference to make knowledgeable and patient-centered decisions in the prescription of obesity medications and decisions in weight-management. My methodology included …

Identification And Characterization Of Novel, Small Molecule Inhibitors Of Spermine Oxidase, Amelia Bryn Furbish

MUSC Theses and Dissertations

The major intracellular polyamines spermine and spermidine are abundant endogenous compounds that are essential for cellular growth and development. Dysregulation of polyamine metabolism has been implicated as a key mechanism of injury across multiple forms of clinically challenging pathologies. Of the enzymes within the polyamine pathway, the catabolic enzyme spermine oxidase (SMOX) is of particular interest as it is subject to induction in response to infection, neuronal excitotoxicity, ischemia, and oxidative stress. In addition to the loss of radical scavenging capabilities associated with spermine depletion, catabolism of spermine by SMOX results in the production of toxic byproducts, including H_{2 …}

Exploring The Relationship Between Cold Medicine Abuse And Recreational Drug Use., Luis Barco

Honors Program Theses and Research Projects

Over-the-counter medicines such as cold and cough medications may be abused as an accessible alternative to other recreational drugs in order to obtain a desired ‘high.’ A lack of literature is currently present, with few studies specifically observing simultaneous drug use and cold and/or cough medicine abuse. Using publicly available data from the 2021 National Survey on Drug Use and Health (NSDUH), the researcher sought to help bridge this gap in knowledge by identifying any risk factor relationship that could exist between cold medicine abuse and commonly used recreational drugs. The observed frequency of recreational drug use (marijuana, phencyclidine, ecstasy, …

Nanoparticles For Applications In Specific Diagnostics And Precision Medicine, Naxhije Berisha

Dissertations, Theses, and Capstone Projects

Heterogeneity is common in the expression of cancer and treatment response. Precision medicine enables healthcare providers to tailor medical care to an individual's distinct genetic and environmental makeup. This customization has the potential to result in more efficient treatments while minimizing side effects. We believe that by studying the interface of nanotechnology and cancer medicine we can elucidate innovative solutions that address the challenges of disease heterogeneity. This includes advancements in drug delivery, formulations development, and diagnostic sensing. We highlight three studies that use nanotechnology for applications in precision medicine. In Chapter 2, we highlight design optimization of drug formulations …