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Full-Text Articles in Computational Chemistry
Studies On The Synthesis, Function, And Properties Of Troponoids, John-Charles A. Baucom
Studies On The Synthesis, Function, And Properties Of Troponoids, John-Charles A. Baucom
Dissertations, Theses, and Capstone Projects
Troponoids are a unique class of non-benzenoid aromatic compounds with a wide range of demonstrated applications in pharmaceuticals and molecular sensing. The cycloheptatrienone scaffold possesses a noteworthy degree of tunability as a function of ring oxygenation. This manuscript describes our efforts toward a better understanding of the physical consequences of the scaffold to better utilize the motif. Chapter the first discusses our efforts at elucidating the mechanism of troponoid inhibition of the Hepatitis B virus reverse transcriptase RNAse H enzymatic domain. Using homology modeling in conjunction with traditional in vitro assays we were able to establish the likely mechanism of …
Structure-Function Relationships In Neurodegenerative And Infectious Diseases: Biophysical Characterization Of Rna Secondary Structures By Computational Techniques, Kendy Guarinoni
Electronic Theses and Dissertations
The research described in this dissertation focuses on the investigation of the structure and dynamics of regions of RNA implicated in two diseases: COVID-19 and amyotrophic lateral sclerosis/frontotemporal dementia (ALS/FTD). Both studies sought to create experimentally corroborated models that were used to characterize the structure and dynamics of the C9orf72 repeat expansion and the s2m region in coronaviruses, respectively and provided the foundation for future work. In our work involving the s2m region of SARS-CoV-2, the virus responsible for COVID-19, we determined that the homology modeling approach commonly used to derive atomistic structures when no coordinates are available yields a …
Selectivity Studies Of Cbds Against Cb1 And Cb2 Using Docking Approach, Brandon Villanueva Sanchez, Andy Zhong
Selectivity Studies Of Cbds Against Cb1 And Cb2 Using Docking Approach, Brandon Villanueva Sanchez, Andy Zhong
Theses/Capstones/Creative Projects
Cannabis sativa is an herbal plant that is used for recreational and medicinal purposes. The two main components, ∆9-Tetrahydrocannabinol (THC) and Cannabidiol (CBD), are responsible for the two different uses. Both compounds have been heavily researched, with their mechanisms of action, docking site, and binding affinity and efficacy identified. Researchers have synthesized various analogs by altering the carbon side chains of THC/CBD’s molecular structures. These synthetic analogs have been created to study the structure-function relationship of different molecules to the endocannabinoid system receptors, CB1 and CB2. Here, we conduct a docking study of various THC/CBD analogs to both receptors using …
Integrated In Silico Techniques For Mechanism Studies Of Antiviral And Antidiabetic Compounds, Mohd Isa Diyana
Integrated In Silico Techniques For Mechanism Studies Of Antiviral And Antidiabetic Compounds, Mohd Isa Diyana
Student Works (2020-2029)
Discovery and development of drug is an iterative process that involves identification of target and leads discovery, lead optimization and pre-clinical of biological profile and is continued until the drugs are eligible to be tested in the clinical phase. Computer-aided drug design (CADD) is an efficient way to overcome the demands of cost, time consumption and drug validation. CADD utilizes in silico technique approaches such as molecular docking to understand their binding pattern and affinity with the target protein and molecular dynamic (MD) simulations to provide an atomic view of the dynamic behavior and stability of bioactive compound inside the …