Conveners
Computational biophysics: Computational Biophysics
- Tjaart Krüger (University of Pretoria)
Computational biophysics: Computational Biophysics
- Lawrence Norris (National Society of Black Physicists)
Acyclovir derivative is one of the most nucleoside analogs used as an antiviral drug for treatment of chickenpox, simplex virus infection and shingles. Acyclovir derivative like other analogs facing with poor solubility in water and organic solvent hindering its bioavailability and membrane permeation. To deal with this problem, Ionic liquid emerged to be potential candidate with the ability...
Irinotecan
Solubility
Solvation Free Energy
Acetyl Choline Esterase (AChE) is one of the most important therapeutic targets for preventing and treating Alzheimer's disease. Studies have suggested the AChE inhibitory potential of pregnanes but the mechanism is still elusive. The aim of this study was to investigate the binding affinity of AChE enzyme for steroidal pregnanes in silico. Machine learning (ML) models were trained based on...
Extensive research has focused on developing effective and biocompatible
drugs and drug-delivery systems. Capsaicin, a natural compound found in
hot peppers, has potential therapeutic properties, such as pain relief and antiinflammatory effects. However, its clinical application is limited by low cellular
absorption, chemical instability, poor aqueous solubility, and some side...
We have developed a comprehensive approach to find and characterize the impact of cancer mutants on target proteins, and have applied it to DNA modification enzymes. This approach is an extension of conventional genome wide–association studies (GWAS). Our approach employs a new method for discovery and statistical validation of single nucleotide polymorphisms (SNPs) on specific genes called...
Background: Psilocybin, derived from magic mushrooms, has versatile medicinal potential, including neuroprotection and mental health benefits. FDA approval for clinical research suggests promise in treating anxiety, depression, and addiction. Nevertheless, clinical application is hindered by solubility issues and neurotoxicity. This study utilizes computational simulations to explore...
