New Insight to Hair-Loss as a Side Effect of Some Drugs

Abstract

Geometrical optimizations and frequency calculations were performed for some drugs with hair-loss as side effect. Cimetidine, metoprolol, etretinate and doxepin apart from the more common effects, were selected. The calculations were carried out at the Hartree-Fock (HF) level of theory using 6-31G* basis sets. All of the mentioned drugs were portrayed that the structural requirements include an electron-rich functional group in the plane of and separated from the center of an aromatic ring by ca. 7.68 Å. On the basis, one may realize that the related distance, is important and effective factor in structure of drugs with hair-loss side effect. The ab initio calculated thermodynamic data and geometrical parameters are also given for clear molecular structures.