The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been
widely applied as an efficient and reliable free energy simulation method to model molecular …

Protein-protein interactions (PPIs) are fundamental to cellular signaling and transduction
which marks them as attractive therapeutic drug development targets. What were once …

Apigenin is a vital flavonoid that has attracted considerable attention in recent years due to
its potent health benefits. Pumpkin seed protein (PSP) is a valuable by-product after …

The effects of postharvest ripening of corn on the mechanisms of starch and protein
interactions were investigated using molecular dynamics and several chemical substances …

Diabetes mellitus is a disorder characterized by higher levels of blood glucose due to
impaired insulin mechanisms. Alpha glucosidase is a critical drug target implicated in the …

Computational methods and recently modern machine learning methods have played a key
role in structure-based drug design. Though several benchmarking datasets are available …

Aromatic amines, one of the most widely used low-cost antioxidants in rubbers, have been
regarded as pollutants with human health concerns. To overcome this problem, this study …

The discovery and developmental processes of CNS drugs have been limited by the inability
of potential drug molecules to pass through the blood-brain barrier (BBB). This presents a …

Staphylococcus aureus infections present a significant threat to the global healthcare
system. The increasing resistance to existing antibiotics and their limited efficacy …

The non-covalent whey protein isolate-proanthocyanidin (WPI-PC) complex was constructed
and possessed superior anti-muscle attenuation activity in our previous study. While the non …