Background: Evolution in computer engineering, availability of increasing amounts of
data and the development of new and fast docking algorithms and software have led to improved
molecular simulations with crucial applications in virtual high-throughput screening and drug discovery.
Moreover, analysis of protein-ligand recognition through molecular docking has become a
valuable tool in drug design.
Objective: In this review, we focus on the applicability of molecular docking on a particular class
of G protein-coupled receptors: the β-adrenergic receptors, which are relevant targets in clinic for
the treatment of asthma and cardiovascular diseases.
Results: We describe the binding site in β-adrenergic receptors to understand key factors in ligand
recognition along with the proteins activation process. Moreover, we focus on the discovery of
new lead compounds that bind the receptors, on the evaluation of virtual screening using the active/
inactive binding site states, and on the structural optimization of known families of binders to
improve β-adrenergic affinity. We also discussed strengths and challenges related to the applicability
of molecular docking in β-adrenergic receptors.
Conclusion: Molecular docking is a valuable technique in computational chemistry to deeply analyze
ligand recognition and has led to important breakthroughs in drug discovery and design in the
field of β-adrenergic receptors.