NMR and NBO study of vinblastine as a biological inhibitor
Yazarlar (2)
S. Joohari Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Makale Türü Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı Bulgarian Chemical Communications
Dergi ISSN 0861-9808 Scopus Dergi
Makale Dili İngilizce Basım Tarihi 01-2015
Cilt / Sayı / Sayfa 47 / 2 / 631–646 DOI –
Özet
Vinblastine is a potent biological inhibitor that has been clinically applied against a variety of neoplasms. In this work, the molecular structure of vinblastine was optimized using HF and B3LYP level of theory with 6-31 G(d) as a basis set. Theoretical computations were performed to study thermodynamic parameters, NMR chemical shift data and NBO analysis. Accordingly, some electronic properties such as EHOMO, ELUMO, Ebg (energy gap between LUMO and HOMO), atomic charges, were calculated. Moreover, thermodynamic parameters such as relative energy (∆E), standard enthalpy (∆H), entropy (∆S), Gibbs free energy (∆G) and constant volume molar heat capacity (Cv) values of vinblastine were evaluated. In NMR investigation, magnetic shielding tensor (σ, ppm), shielding asymmetry (η), magnetic shielding anisotropy (σaniso) and skew of a tensor (Κ) at various rotation angles around a characteristic rotation were estimated. Also, the calculated chemical shifts were compared with experimental data in CDCl3 and DMSO. The calculated data showed in some cases acceptable agreement with experimental ones.
Anahtar Kelimeler
ab initio | biological | inhibitor | NBO | vinblastine
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 3
Scopus 7

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İletişim
  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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