Conformational Properties of Novel 1,2,3,4-Tetrahydro- pyrimidinone (thione) Derivatives: A DFT study
Journal Title: Journal of Reports in Pharmaceutical Sciences - Year 2012, Vol 1, Issue 2
Abstract
Thirty nine novel 1,2,3,4-tetrahydropyrimidinone (thione)s were subjected to conformational studies. Density functional theory at B3LYP/6-31 G* was performed as the computational method of high accuracy. Important dihedral angles and bond lengths were investigated and the values obtained were explainable. Results of this work confirm a twisted boat tetrahydropyrimidine ring conformation with an axial C4 substituent for most of the compounds. This substituent was oriented toward the C5 atom. The carbonyl group located on the C5 substituent and the C5=C6 bond had both s-cis and s-trans conformation in the studied molecules.
Authors and Affiliations
Keywords
Related Articles
- EP ID EP340473
- DOI -
- Views 36
- Downloads 0
Evaluation of Cytotoxic Effects of A Dinuclear palladacycle Derivative, Biphosphinic Complex, on Cisplatin-Resistant Ht-29 Cells
Previous studies showed that palladacycle complexes with three phenyl phosphine ligands and piperidine or biphosphinic based palladacycle complexes were cytotoxic on K562, HT29, and Hela cell lines. In the present study,...
Digoxin as a Cardiac Glycosoids induced Apoptosis in Mesenchymal Stem Cells: an in Vitro Study
Low number of engrafted cells is the main challenge in stem cell therapy. The cells should overcome with reactive oxygen species, food deprivation and toxicity of the pharmacological agents that patients take during thei...
Evaluation of Acute and 8-Week Sub-Chronic Toxicities of Aromatic Water of Rheum Ribes in Rats
In Iranian folk medicine, especially in west of the country, the aromatic water of Rheum ribes has been used for several purposes such as fever reduction. Despite the widespread use of this plant as food or as a medicina...
Structural and Functional Impacts of Albumin Oxidation by Hypochlorite: Possible Changes in Drug Binding Characteristics upon Myeloperoxidase-Mediated Oxidation In Vivo
Interaction of drugs with serum albumin, the most abundant protein in plasma, has a great significance in pharmaceutical sciences. It can affect the biological activity, toxicity, and pharmacokinetics of drugs and design...
Formulation Optimization of Low Bioavailable Drug Loaded Alginate Microparticles Using Artificial Neural Networks
In the present study, sodium alginate microparticle for oral delivery of furosemide was designed whether the encapsulation into microparticles might improve the oral absorption of this potent loop diuretic. We described...