Moroxydine Tautomers - A DFT Treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: moroxydine, tautomers, HIV, antiviral agent, density functional


Moroxydine is an orally active non-nucleoside type antiviral agent of biguanide structure. Biguanides constitute an important class of therapeutic agents suitable for the treatment of a wide spectrum of diseases. In the present density functional study (B3LYP/6-311++(d,p)) tautomers of moroxydine have been investigated within the constraints of the theory and the basis set employed. Moroxydine may exhibit 1,3- and 1,5-type proton tautomerism. Presently, all those possible tautomeric forms are considered. All the tautomers are electronically stable and have thermo chemically favorable formation values at the standard conditions. Some quantum chemical and spectral properties of those tautomeric systems have been obtained and discussed. The effect of tautomeric variations on the chemical function descriptors have been determined. Also, the variation of polar surface areas of the tautomers have been considered in relation to their ability to penetrate the blood-brain barrier.


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How to Cite
Türker, L. (2023). Moroxydine Tautomers - A DFT Treatment. Earthline Journal of Chemical Sciences, 10(1), 111-123.