Commun. Comput. Phys.,
Quantum Chemical Calculations of Warfarin Sodium, Warfarin and Its Metabolites
Emine Deniz (Calisir) Tekin 1, Figen Erkoc 2, Ilkay Yildiz 3, Sakir Erkoc 1*1 Department of Physics, Middle East Technical University, 06531 Ankara, Turkey.
2 Department of Biology Education, Gazi University, 06500 Ankara, Turkey.
3 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Ankara University, 06100 Ankara, Turkey.
Received 30 August 2007; Accepted (in revised version) 20 September 2007
Available online 27 February 2008
The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
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PACS: 31.15.Ct, 31.15.Ew
Key words: Warfarin, semi-empirical method, ab initio calculation, density functional method.
Email: firstname.lastname@example.org (E. D. Tekin), email@example.com (F. Erkoc), Ilkay.Yildiz@pharmacy.ankara.edu.tr (I. Yildiz), firstname.lastname@example.org (S. Erkoc)