![]() Two hours after Ap4A treatment, TEER values were significantly reduced (65% as compared to control levels (p < 0.001)), indicating an increase in corneal barrier permeability. Western blot experiments showed a significant reduction at 2 h (45% reduction of ZO-1 and 65% reduction of occludin protein levels) as compared to non-treated (control) cells. Stratified human corneal epithelial cells (HCLE) were treated with Ap4A (100 μM) for 5 min and TJ protein levels and barrier function were analysed by western blotting and transepithelial electrical resistance (TEER), respectively. The effect of the dinucleotide P(1), P(4)-Di (adenosine-5') tetraphosphate (Ap4A) in improving adrenergic anti-glaucomatous delivery by modifying the tight junction proteins of the corneal epithelium was evaluated. Loma, Patricia Guzman-Aranguez, Ana Perez de Lara, Maria Jesus Pintor, Jesus Copyright© Bentham Science Publishers For any queries, please email at tetraphosphate improves adrenergic anti-glaucomatous drug delivery and efficiency. 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. We also discussed strengths and challenges related to the applicability of molecular docking in β- adrenergic receptors. 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 describe the binding site in β- adrenergic receptors to understand key factors in ligand recognition along with the proteins activation process. 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. Moreover, analysis of protein-ligand recognition through molecular docking has become a valuable tool in drug design. Vilar, Santiago Sobarzo-Sanchez, Eduardo Santana, Lourdes Uriarte, EugenioĮvolution 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. Molecular Docking and Drug Discovery in β- Adrenergic Receptors.
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