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...
Single-molecule spectroscopy (SMS) has proven to be a powerful technique for investigating structure-function relationships in light-harvesting systems. In particular, SMS has unraveled dynamics in light-harvesting complexes that are hidden in ensemble measurements. However, the environment used in SMS experiments is a poor representation of the natural cellular environment, and therefore the...
Cancer remains one of the leading causes of death, with over 2 million cases worldwide. New therapeutic approaches are therefore under constant development, aimed at eliminating various pathways/mechanisms utilized by cancerous cells. Previous studies have investigated the molecular interaction between the Heat shock protein 70.14 (Hsp70.14) and the RING finger domain of Retinoblastoma binding...
Schistosomiasis is a devastating parasitic disease affecting over 200 million people globally and has the highest morbidity and mortality in sub-Saharan Africa. Praziquantel (PZQ) has been the only drug used to treat all schistosome infections because it is readily available, cost-effective, and has minimal side effects. Recent studies have shown that PZQ-resistant strains are emerging due to...
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...
In this talk I will present an overview of our work analyzing mega-networks of tryptophan in biological architectures with numerical simulations and steady-state ultraviolet spectroscopy, providing opportunities for control of light-matter interactions in cellular organelles and neuronal bundles. I will then, based on these insights and fundamental physical considerations, consider the...
Our goal is to determine the mechanisms of the nitrilase superfamily enzymes. These enzymes have common features such as their fold and conserved residues in their active sites (two glutamates, a lysine and a cysteine) but have a range of different activities. The superfamily derives its name from the nitrilases that convert nitriles to the corresponding carboxylic acids and ammonia, but most...
An impulse function which is as a result of an external factor was considered as a complex dynamic system which has a nonlinear perturbations on the DNA system. This is used to describe the distortion that occurs within the DNA system. In describing the internal dynamics,mathematical model known as the sine-Gordon equations was employed. The equation describes angular oscillations of nitrous...
To predict the effective dispersion and saturated concentration of the drug carriers, a Caputo fractional
time derivative based dispersion model is generated. The impact of the memory effect dependence
of solutions on previous instances on the shear augmented dispersion is analyzed during
the magnetic drug targeting in the microvessel. The magnetic nanoparticle are bound with the...
