Solute-solvent dielectric effects on PAM 120
Yazarlar (4)
Fereshteh Naderi
Islamic Azad University, Shahr-E Qods Branch, İran
Islamic Azad University, Shahr-E Qods Branch, İran
Maryam Hooshyari
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Der Pharma Chemica (Q4) | ||
| Dergi ISSN | 0975-413X Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Cilt / Sayı / Sayfa | 3 / 4 / 78–87 | DOI | – |
| Makale Linki | https://www.derpharmachemica.com/pharma-chemica/solutesolvent-dielectric-effects-on-pam-120.pdf | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| Quantum-chemical solvent effect theories describe the electronic structure of a molecular subsystem embedded in a solvent or other molecular environment. The solvation of biomolecules is important in molecular biology. In this theoretical study, we focus on a kind of dammarane sapogenins (PAM120). This molecule optimized in various solvent media such as heptan, carbontetrachloride, toluene, tetrahydrofurane, dichloroethane, ethanol, methanol, dimethylsulfoxide and water using the self-consistent reaction field model. This process depends on either the reaction potential function of the solvent or charge transfer operators that appear in solute-solvent interaction. We performed nonempirical quantum-mechanical calculations at the HF/3-21G, 6-31G, 6-31G*, 6-31G** and B3LYP/6-31G** levels of theory in the gas phase and some solvents at 298K. We studied energy, dipole moment, charge and so on. |
| Anahtar Kelimeler |
| Anti cancer | Dammarane sapogenins | Self-consistent reaction field (SCRF) | Solvent |
