Quantum Chemical Calculations on Two Compounds of Proquazone and Proquazone Type Calcites as a Calcium Sensing Receptor (CaSR) Inhibitory Profiles
Yazarlar (4)
Ahmed Hassen Shntaif
University Of Babylon, Irak
University Of Babylon, Irak
Zahraa M. Rashi
Al-Furat Al-Awsat Technical University, Irak
Al-Furat Al-Awsat Technical University, Irak
Zaid H. Al-Sawaff
Kastamonu Üniversitesi, Türkiye
Kastamonu Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Bioorganic Chemistry | ||
| Dergi ISSN | 1068-1620 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | Scopus (Elsevier) | ||
| Makale Dili | Türkçe | Basım Tarihi | 01-2021 |
| Cilt / Sayı / Sayfa | 47 / 3 / 777–783 | DOI | 10.1134/S106816202103016X |
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| A 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 … |
| Anahtar Kelimeler |
| calcium-sensing receptor | DFT | NBO analysis | proquazone | proquazone calcilytics | thermodynamics |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |