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Current Medicinal Chemistry


ISSN (Print): 0929-8673
ISSN (Online): 1875-533X

Review Article

Molecular Docking and Drug Discovery in β-Adrenergic Receptors

Author(s): Santiago Vilar*, Eduardo Sobarzo-Sanchez, Lourdes Santana and Eugenio Uriarte

Volume 24, Issue 39, 2017

Page: [4340 - 4359] Pages: 20

DOI: 10.2174/0929867324666170724101448

Price: $65


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.

Keywords: Molecular docking, virtual screening, drug discovery, drug design, β-adrenergic receptors, G proteincoupled receptors.

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