In silico identification of a biarylamine acting as agonist at human β adrenoceptors and exerting BRL37344-like effects on mouse metabolism.

Human β-adrenoceptor (βAR) agonists were considered potential agents for the treatment of metabolic disorders. However, compounds tested as βAR ligands have shown marked differences in pharmacological profile in rodent and human species, although these compounds remain attractive as they were successfully repurposed for the therapy of urinary incontinence. In this work, some biarylamine compounds were designed and tested in silico as potential βAR agonists on 3-D models of mouse or human βARs.

Synthesis, In Silico, and Biological Evaluation of a Borinic Tryptophan-Derivative That Induces Melatonin-like Amelioration of Cognitive Deficit in Male Rat.

Preclinical and clinical evidence supports melatonin and its analogues as potential treatment for diseases involving cognitive deficit such as Alzheimer's disease. In this work, we evaluated by in silico studies a set of boron-containing melatonin analogues on MT1 and MT2 receptors. Then, we synthesized a compound (borolatonin) identified as potent agonist.

Interactions of a boron-containing levodopa derivative on D dopamine receptor and its effects in a Parkinson disease model.

Levodopa is a cornerstone in Parkinson's disease treatment. Beneficial effects are mainly by binding on D receptors. Docking simulations of a set of compounds including well-known D-ligands and a pool of Boron-Containing Compounds (BCC), particularly boroxazolidones with a tri/tetra-coordinated boron atom, were performed on the D Dopamine receptor (D2DR).

Design, synthesis and in vitro evaluation of a Dopa-organoboron compound that acts as a bladder relaxant through non-catecholamine receptors.

Bladder relaxation through drug administration is an interesting topic in medicinal and combinatorial chemistry. In fact, compounds targeting catecholamine receptors [dopamine receptors and beta-adrenergic receptors (βAR) expressed in the bladder] are among the compounds commonly employed for this purpose. In particular, recent investigations have tended to focus on the β-adrenoceptor (βAR) as a target in the treatment of urinary incontinence and other disorders.

Boron's journey: advances in the study and application of pharmacokinetics.

Boron-containing compounds (BCCs) are attractive chemical entities in drug development. Some of these compounds have been used in the treatment of human disease, and studies on their pharmacodynamics suggest that they employ multiple forms of activity. However, less is known about the pharmacokinetic profile of these molecules.