Introduction For rational drug design, it is crucial to understand the receptor-drug binding
processes and mechanisms. A new era for the use of computer simulations in predicting …

Phytochemicals and non-nutritive plant substances can protect humans from various
diseases by possessing anti-inflammatory or anti-disease properties. The Andrographis …

Alchemical binding free energy calculations are one of the most accurate methods for
estimating ligand-binding affinity. Assessing the accuracy of the approach over protein …

Natural traditional medicine extensively uses certain terpenes and gives plants their flavor,
aroma, and color. Treatments for bacterial infections, malaria, and cardiovascular disorders …

Translocator protein (TSPO) is an 18 kDa transmembrane protein, localized primarily on the
outer mitochondrial membrane. It has been found to be involved in various physiological …

The development of the food industry is an integral part of the development of our world. In
recent years, there has been a growing interest in food as drugs. Basidiomycetes grown in …

Alchemical free-energy perturbation (FEP) is an accurate and thermodynamically stringent
way to estimate relative energies for the binding of small ligands to biological …

The adenosine A 2A receptor (A 2A R), a class A GPCR, is a known player in neurological
diseases, including Parkinson's disease and Alzheimer's disease, and is also implicated in …

Stargazin, a transmembrane AMPAR regulatory protein (TARP), plays a crucial role in
facilitating the transport of AMPA receptors to the cell surface, stabilising their localisation at …

Bacteria resistance to antibiotics is a concerning global health problem; in this context,
methicillin-resistant Staphylococcus aureus (MRSA) is considered as a high priority by the …