Biomedical research has long relied on animal models to unravel the intricacies of human
physiology and pathology. However, concerns surrounding ethics, expenses, and inherent …

Molecular simulation has been widely used to study microbial proteins' structural
composition and dynamic properties, such as volatility, flexibility, and stability at the …

New chalcones were synthesized and evaluated to serve as p38‐α type of mitogen‐
activated protein kinase (MAPK) inhibitors. According to the National Cancer Institute, the …

Natural compounds have demonstrated good biological activity when combined with certain
amino acids. For example, a glycine-conjugated glycyrrhetinic acid exhibits heightened …

The performance of molecular docking can be improved by comparing the shape similarity
of the flexibly sampled poses against the target proteins' inverted binding cavities. The …

Aims Synaptic vesicle protein 2A (SV2A) is a unique therapeutic target for
pharmacoresistant epilepsy (PRE). As seizure‐induced neuronal programmed death …

Antimicrobial resistance is a global health threat that requires innovative strategies against
drug-resistant bacteria. Our study focuses on enoyl-acyl carrier protein reductases (ENRs) …

Molecular docking software is an indispensable tool in the dynamic landscape of
computational biology and drug discovery. This software facilitates the simulation and …

Predicting drug-target interactions (DTI) is critical for advancing drug discovery. However,
existing DTI approaches struggle with data imbalance and heterogeneous information. This …

Organophosphates act as the chief constituents of pesticides and nerve agents, and their
toxicological effects have caused harm not just to our environment but to human beings as …