The following information was submitted:
Transactions: WSEAS TRANSACTIONS ON BIOLOGY AND BIOMEDICINE
Transactions ID Number: 89-340
Full Name: Behzad Chahkandi
Position: Doctor (Researcher)
Age: ON
Sex: Male
Address: islamic azad university, tehran street, shahrood, Iran
Country: IRAN
Tel:
Tel prefix:
Fax:
E-mail address: bchahkandi@gmail.com
Other E-mails: behzad_c@yahoo.com
Title of the Paper: Investigation of Tautomeric Equilibria of 6-Hydroxy-5-Flourocytosine and the Effect of Temperature on some equilibria
Authors as they appear in the Paper: Behzad Chahkandi, Sorour Hasani
Email addresses of all the authors: bchahkandi@gmail.com, sorour.hasani@gmail.com
Number of paper pages: 10
Abstract: Optimal molecular geometries and molecular energies were obtained for 6-Hydroxy-5-Flucytosine(OHFC) , one of the important and new metabolites of Flucytosine,an antifungal agents, with the use of the theoretical ab initio and DFT quantum mechanical calculations .The 6-31G* and 6-31G** Gussian basis sets were employed. 17 possible tautomeric forms were considered. And also thermodynamic properties (∆G,∆E,∆H) for tautomeric equilibria between different tautomers were calculated with the frequency calculations. For all calculations levels, OHFC14 form appeared to be the most stable form and it's energy is -569.406642 at the highest level and OHFC6 form is by 47.76 kcal mol-1 less stable than OHFC14.In any case ,30 tautomeric equilibria were considered between17 tautomers.Considering of tautomeric equilibria defines that equilibrium (T7) is the most stable equilibrium and it's is -26.750102 Kcal/mol .We classified these equilibria according (!
CN,CO,NN,NO) structural models .The effect of temperature on the stability of CO models equilibria have been investigated through the DFT level. Changes of free energy and enthalpy were obtained. We continued our investigation on heat capacity at constant pressure (CP) and equilibrium constant (Keq). It was found that in endothermic reactions, increasing in temperature causes increasing in Keq. In exothermic reactions, increasing in temperature causes decreasing in Keq. And also it was appeared that the values of CP for all tautomers were increased with temperature.
Keywords: 6-Hydroxy-5-Flucytosine , Antifungal, Exothermic, Endothermic, Mutation, Nucleotid bases, Tautomerism.
EXTENSION of the file: .pdf
Special (Invited) Session: Investigation of various Tautomeric Equilibria of substituated Flucytosine: A Theoretical Study
Organizer of the Session: 697-422
How Did you learn about congress:
IP ADDRESS: 217.218.243.189
