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Monographs of Topical Drugs that Have Caused Contact Allergy/Allergic Contact Dermatitis
Published in Anton C. de Groot, Monographs in Contact Allergy, 2021
Of 7 patients sensitized to alprenolol, 2 (28%) reacted to metoprolol (3). Three patients sensitized to metoprolol also had positive skin tests to propranolol 1% water, practolol 20% water, and timolol 0.5% water, one each (4).
The Involvement of Adenylyl Cyclase And Cyclic Amp-Dependent Protein Kinases in Luteinizing Hormone Actions
Published in Mario Ascoli, Luteinizing Hormone Action and Receptors, 2019
Mary Hunzicker-Dunn, Lutz Birnbaumer
As illustrated in Figure 8, coreconstitution of low levels of Rs with Ns results in a system that, on addition of agonist (isoproterenol), increases its rate of hydrolysis of GTP. That this is a receptor-dependent reaction is indicated by the fact that the effect was blocked by alprenolol, a specific β-adrenergic blocker.
Rheological Therapy
Published in Gordon D. O. Lowe, Clinical Blood Rheology, 2019
These drugs are of proven efficacy in treatment of angina, hypertension, cardiac dysrhythmias, and migraine and may afford protection against further cardiac events in survivors of myocardial infarction.132 In a small study, patients with coronary artery disease taking alprenolol had lower blood viscosity than patients who were not.133 Another cross-sectional study of patients with coronary artery disease could not confirm an effect of β-blockers on blood or plasma viscosity.134 No reduction in blood viscosity was found in acute studies of β-blockade in normal subjects,135-137 nor in short-term treatment of hypertensives.138 β-Blockade did not prevent the increases in blood viscosity produced by maximal exercise in normal subjects.137 The effects of β-blockade on cell deformability require further study.
The prediction of protein–ligand unbinding for modern drug discovery
Published in Expert Opinion on Drug Discovery, 2022
Qianqian Zhang, Nannan Zhao, Xiaoxiao Meng, Fansen Yu, Xiaojun Yao, Huanxiang Liu
Path CV MetaD, another important variant of the MetaD method, can also be used to calculate binding free energy and is suitable for systems with large conformational changes. Fidelak et al. [154] used MetaD and path CVs to evaluate the free energy of the binding of a congeneric series of five inhibitors to CDK2. Their simulation results were in agreement with the experimental results. A similar method was previously used [155] to predict the binding free energy of eight inhibitors on mitogen-activated p38 MAKP. In this work, human intervention was minimized by using an unsupervised method that was based on optimal path CVs and multiple-walker MetaD. Bernetti et al. [156] combined path CV MetaD with MSM to study the process and energy details of recognition between alprenolol and β2AR. In addition, Capelli et al. [157] successfully used volume-based well-tempered MetaD to predict the absolute binding free energy between a lysozyme T4 variant and benzene and obtained all of the possible dissociation paths of benzene. In this method, which focused on the protein centroid, a sphere with a finite radius ρs that was larger than the protein gyration radius was considered, and the spherical coordinates (ρ, θ, φ) were used as CVs. Although this method is a highly efficient approach for sampling all possible binding–unbinding pathways, it is inapplicable to flexible systems because the centroid of a flexible system is unclear.
Beta-blockers in asthma: myth and reality
Published in Expert Review of Respiratory Medicine, 2019
Angelica Tiotiu, Plamena Novakova, Krzysztof Kowal, Alexander Emelyanov, Herberto Chong-Neto, Silviya Novakova, Marina Labor
According to the affinity for the active/inactive receptor status, the ligands are classified by agonists, antagonists, partial and inverse agonists. Full agonists might move the equilibrium in the direction of active form and lead to a cellular response [2]. For example, the endogenous ligand for the β2-adrenoceptor, epinephrine, and agonists used in asthma like salmeterol and formoterol activate both pathways [8]. Partial agonists stabilize the active conformation of the receptor as a full agonist, although less frequently [21]. Inverse agonists have more affinity for the inactive state and antagonists block the effects of both agonists and inverse agonists [2]. For example, alprenolol is a partial agonist at both pathways while carvedilol and propranolol are inverse agonists at G-cAMP pathway but partial agonists of ERK pathway [24]. Nadolol is an inverse agonist at both pathways having proved several beneficial effects in asthma, even though there are currently no large-scale trials to confirm these results [2]. In contrast with carvedilol and propranolol, nadolol reduces AHR probably in rapport with its effect on the arrestin/ERK pathway, in line with the hypothesis of a possible detrimental role of this signaling in asthma [8,10,22,23,25–27].
MDCKpred: a web-tool to calculate MDCK permeability coefficient of small molecule using membrane-interaction chemical features
Published in Toxicology Mechanisms and Methods, 2018
Rikin D. Patel, Sivakumar Prasanth Kumar, Himanshu A. Pandya, Hitesh A. Solanki
The selected Irvine et al.’s (1999) data set contains few drugs in salt form (e.g. alprenolol hydrochloride) (Table 1). The smaller units in these disjoint compounds were removed and the larger units were redrawn using Marvin Sketch v.5.10 (ChemAxon, LLC 2012). Nondisjoint compounds in SMILES format were directly retrieved from PubChem database (Bolton et al. 2008) using its compound identifiers (CIDs). As the compounds were tested at pH 7.4, we used Charge utility of Marvin Sketch v.5.10 (ChemAxon, LLC, 2012) to assign Gasteiger charges (Gasteiger and Marsili 1980) according to net pH 7.4 and converted the entire data set into SMILES format. The Marvin exported SMILES format of the data sets was given as input to online SMILES translator and structure file generator web-tool hosted by National Cancer Institute (https://cactus.nci.nih.gov/translate/) to canonicalize SMILES and to maintain data uniformity. Constitutional and topological descriptors were then computed using ChemDes web-server (Dong et al. 2015) by submitting the canonical SMILES of the data sets in batch mode.