Atenolol structure activity relationship analysis

Structure Activity Relationship Of Atenolol

atenolol structure activity relationship analysis

Structure-Activity Relationships in??-Adreno At the present time, the most widely used of these drugs are atenolol (Atenob, Betacard, Velorin, .. and 10 beta blockers were analyzed in three wastewater treatment plant (WWTP) effluents and. Mar 28, Thus, QSAR analysis could be used as a complementary tool to provide an Quantitative structure–activity relationship (QSAR) methodology is a useful tool .. In a congeneric set of three β-blockers, atenolol, metoprolol and. Structure-Activity Relationships in β-Adreno BlockersStructure-Activity Three- Dimensional Quantitative Structure−Activity Relationship Analysis of Ligand.

Structure Activity Relationship (SAR) Analysis

MVDA has been considered as a powerful statistical tool, which can treat a large number of interrelated descriptors, exploiting the maximum information encoded within them and separating regularities from noise 18 Moreover, MVDA permits the elaboration of descriptors and response variables, in which the high accuracy of computational and experimental values is not an emergent requisite in contrast to conventional statistical methods 18 Physicochemical properties are considered to play a crucial role in pharmacokinetics, mainly in absorption and distribution, as well as in the pharmacodynamic and toxicological profile of drugs 20 Among them, lipophilicity, ionization and volume of distribution were reported to affect the ability of drugs to redistribute across the tissue barriers during postmortem period 22 — The derived QSAR model provided an informative illustration of the contributing molecular, physicochemical and structural properties of drugs in the PMR process However, this model presented moderate predictive power and limited applicability, which was ascribed to the high complexity of the PMR process and the structurally diversity of the data set In view of above considerations, the present study aimed to develop more specific QSAR models using two structurally homogeneous data sets, benzodiazepines and tricyclic antidepressants, which attract special attention in the field of forensic toxicology.

Methods and materials Data set The data set consisted of two chemical classes of compounds, 10 benzodiazepines and 10 tricyclic antidepressants.

atenolol structure activity relationship analysis

The extent of PMR expressed by the central: P ratio was taken from the literature Descriptors Structural specific constitutional descriptors were derived manually.

The descriptors nRings and nArC6 constitute a measure of the size of a molecule.

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The number of nitrogen nNoxygen nOsulfur nS and fluoride nF constitute a measure of the polarity of a molecule, reflecting hydrogen-bonding capability. The number of halogens nHal and chlorides nCl reflect the hydrophobicity of compounds 16 The module Absolv implemented in the same software was used to calculate Abraham's solvatochromic parameters: For the calculation of lipophilicity corresponding to the neutral species, additional software was used: Threedimensional 3D descriptors were calculated by Hyperchem, v.

The molecular structures were constructed many times with different starting points, and the robustness of the calculated parameters was evaluated.

Structure Activity Relationship Of Atenolol

Energy parameters, such as the energy of the highest occupied molecular orbital EHOMO and the energy of the lowest unoccupied molecular orbital ELUMOwhich reflect the nucleophilicity and electrophilicity of a compound, respectively, the energy gap: Formwere calculated by Hyperchem 16 In total, 81 constitutional, 2D and 3D descriptors were calculated. Prior to analysis, data were mean centered and scaled to unit variance.

Partial least squares PLS analysis was then applied to obtain regression models 18 The oxymethylene bridge of propranolol can be seen inside the green ring. The length of the side chain is increased when an oxymethylene bridge is introduced.

atenolol structure activity relationship analysis

It has been shown that the side chains of aryloxypropanolamine can adopt a conformation that puts the hydroxyl and amine groups in more or less the same position as with beta blocker that do not have this group as a part of the side chain. It was suspected that propranolol's centrally induced side effects could be due to its high lipophilicity. Thus, it was focused on synthesizing analogues with hydrophilic moieties, favourably placed to see if the side effects would decrease.

atenolol structure activity relationship analysis

Selecting para-acylamino groups as the hydrophilic moiety, scientists synthesized a group of para-acylphenoxyethanol and propanolamines, and selected practolol for clinical trials. The aromatic ring can either be benzoheterocyclic such as indole or heterocyclic such as thiadiazole. Large para-substituents usually decrease activity but large ortho-groups retain some activity.

Discovery and development of beta-blockers - Wikipedia

Polysubstitution on carbon 2 and 6 makes the compound inactive but when the substitution is on carbon 3 and 5 there's some activity. For the highest cardioselectivity, the substituents should be as following: They have proved to reduce morbidity and mortality.

The reason is probably because of their anti-arrhythmic effects and also anti-ischemic effects. The therapy has been very helpful for high-risk patients. These diseases are mentioned in the following sub-chapters. They won't be mentioned in the sub-chapters.

atenolol structure activity relationship analysis

Studies have shown that propranolol did reduce symptoms the most in that category. One of the most used drug in adjunctive therapy is dorzolamide.

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