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Quantum Chemical Calculations on Two Compounds of Proquazone and Proquazone Type Calcites as a Calcium Sensing Receptor (CaSR) Inhibitory Profiles

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dc.contributor.authorAhmed Hassen Shntaif
dc.contributor.authorRashi, Zahraa M.
dc.contributor.authorAl-Sawaff, Zaid H.
dc.contributor.authorKandemirli, Fatma
dc.date.accessioned2026-01-04T15:20:20Z
dc.date.issued2021-05-01
dc.description.abstractA quantum chemical study was done on two compounds of proquazone and proquazone type calcilytics (6-methoxy-1-(propan-2-yl)-4-[4-(propan-2-yl)phenyl]-1,2 dihydroquinazolin-2-one), and (1-{[3-(2-hydroxyethoxy)phenyl]methyl}-6-(prop-2-yn-1-yloxy)-5-[3-(propan-2-yl)phenyl]-1,2-dihydroquinazolin-2-ol), as a calcium-sensing receptor. The study was done in gas phase using DFT/B3LYP method was considered to calculate the energetic behavior and the quantum chemical descriptors such as the energy gap between HOMO and LUMO, the total energy for various orbital transitions, chemical hardness, softness, electrophilicity index, electro-negativity. Besides, a theoretical study was done on the compounds, in order to study and examine the effect of changing the temperature of the molecule which was from (200 to 1000 K) on thermodynamics properties (enthalpy, entropy, heat capacity, and correlation properties). From the results obtained, there was a noticeable difference between the two compounds regarding the chemical parameters, where the first compound seems to be more stable than the second compound.
dc.description.urihttps://doi.org/10.1134/s106816202103016x
dc.description.urihttps://dx.doi.org/10.1134/s106816202103016x
dc.identifier.doi10.1134/s106816202103016x
dc.identifier.eissn1608-330X
dc.identifier.endpage783
dc.identifier.issn1068-1620
dc.identifier.openairedoi_dedup___::56a311e0e3084e52055a15d178dac20d
dc.identifier.orcid0000-0003-0723-5622
dc.identifier.orcid0000-0001-8789-4905
dc.identifier.scopus2-s2.0-85113810258
dc.identifier.startpage777
dc.identifier.urihttps://hdl.handle.net/20.500.12597/38756
dc.identifier.volume47
dc.identifier.wos000660549500016
dc.language.isoeng
dc.publisherPleiades Publishing Ltd
dc.relation.ispartofRussian Journal of Bioorganic Chemistry
dc.rightsCLOSED
dc.subject.sdg3. Good health
dc.titleQuantum Chemical Calculations on Two Compounds of Proquazone and Proquazone Type Calcites as a Calcium Sensing Receptor (CaSR) Inhibitory Profiles
dc.typeArticle
dspace.entity.typePublication
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