Development of a Novel Aedes aegypti Repellent: An Integrated Approach Combining In Silico and Bioassays
Abstract Aedes aegypti is the most important vector of arboviruses, which are responsible for 3.9 billion cases worldwide. This mosquito…
constant pH molecular dynamics (CpHMD)
Synthesis of New N,N′‐Diarylureas and Their Theoretical Study as Cannabinoid‐1 Receptor Inhibitors
Abstract A series of new N,N′‐diarylureas is reported as potential cannabinoid‐1 (CB‐1) receptor inhibitors. The synthesis of the new N,N′‐diarylureas…
Characterization of binding kinetics and intracellular signaling of new psychoactive substances targeting cannabinoid receptor using transition-based reweighting method
Abstract New psychoactive substances (NPS) targeting cannabinoid receptor 1 pose a significant threat to society as recreational abusive drugs that…
Insight into the Binding of First- and Second-Generation PET Tracers to 4R and 3R/4R Tau Protofibrils
Abstract Primary supranuclear palsy (PSP) is a rare neurodegenerative disease that perturbs body movement, eye movement, and walking balance. Similar…
A subtle structural modification of a synthetic cannabinoid receptor agonist drastically increases its efficacy at the CB1 receptor
Abstract The emergence of synthetic cannabinoid receptor agonists (SCRAs) as illicit psychoactive substances has posed considerable public health risks that…
FOXO transcription factors differ in their dynamics and intra/intermolecular interactions
Abstract Transcription factors play key roles in orchestrating a plethora of cellular mechanisms and controlling cellular homeostasis. Transcription factors share…
Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor
Abstract A molecular docking approach was employed to evaluate the binding affinity of six triterpenes, namely epifriedelanol, friedelin, α-amyrin, α-amyrin…