Environment effect on spectral and charge distribution characteristics of some drugs of folate derivatives

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 171; pp. 10 - 17
• Main Authors: Khadem Sadigh, M., Zakerhamidi, M.S., Seyed Ahmadian, S.M., Johari-Ahar, M., Zare Haghighi, L.
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 15.01.2017
• Subjects: Environment; Folic Acid - chemistry; Folinic acid; Leucovorin - chemistry; Linear salvation energy relationship; Local intramolecular charge transfer; Methotrexate; Methotrexate - chemistry; Molecular Weight; Pharmaceutical Preparations - chemistry; Regression Analysis; Solvent polarity; Solvents - chemistry; Spectrometry, Fluorescence; Static Electricity; Solvent polarity; Local intramolecular charge transfer; Folinic acid; Linear salvation energy relationship; Methotrexate
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2016.07.034

Molecular surrounding media as an important factor can effect on the operation of wide variety of drugs. For more study in this paper, spectral properties of Methotrexate and Folinic acid have been studied in various solvents. Our results show that the photo-physical of solute molecules depend strongly on solute-solvent interactions and active groups in their chemical structures. In order to investigate the contribution of specific and nonspecific interactions on the various properties of drug molecules, the linear solvation energy relationships concept is used. Moreover, charge distribution characteristics of used samples with various resonance structures in solvent environments were calculated by means of solvatochromic method. The high value of dipole moments in excited state show that local intramolecular charge transfer can occur by excitation. These results about molecular interactions can be extended to biological systems and can indicate completely the behaviors of Methotrexate and Folinic acid in polar solvents such as water in body system. [Display omitted] •The spectral properties of drug molecules depend strongly on solute-solvent interactions.•P-Aminobenzamide and pterin groups show dominant role in photo-physical behaviors of drug molecules.•The dipole moment’s variations show that intramolecular charge transfer can occur during the excitation process.•Specific and nonspecific interactions with different contributions play important role in spectral properties of molecules.•The obtained results about molecular interactions can indicate the behaviors of drugs in body system.