Highlights•This review highlights the role of the hybrid quantum mechanics/molecular
mechanics (QM/MM) technique in the drug design process.•It discusses the methodological …

Enzyme design faces challenges related to the implementation of the basic principles that
govern the catalytic activity in natural enzymes. In this work, we revisit basic electrostatic …

The interaction of the inducible co-stimulator (ICOS) with its ligand (ICOSL) plays key roles
in T-cell differentiation and activation of T-cell to B-cell functions. The ICOS/ICOSL pathway …

The origin of the enzyme's powerful role in accelerating chemical reactions is one of the
most critical and still widely discussed questions. It is already accepted that enzymes impose …

The 20S proteasome is an attractive drug target for the development of anticancer agents
because it plays an important role in cellular protein degradation. It has a threonine residue …

Convergent evolution has resulted in nonhomologous enzymes that contain similar active
sites that catalyze the same primary and secondary reactions. Comparing how these …

Amino acids are indispensable compounds in the body, performing several biological
processes that enable proper functioning. In this work, it is demonstrated that a single amino …

Covalent inhibition of the 20S proteasome is one of the strategies used in the fight against
cancer, Chagas' disease, malaria, tuberculosis, or neurodegenerative disorders. In this …

The ubiquitin–proteasome system is responsible for the degradation of proteins and plays a
critical role in key cellular processes. While the constitutive proteasome (cPS) is expressed …

Covalent peptidomimetic protease inhibitors have gained a lot of attention in drug
development in recent years. They are designed to covalently bind the catalytically active …