Surface-enhanced Raman and DFT study on zidovudine

Abstract

This work presents a surface-enhanced Raman scattering (SERS) and density functional theory (DFT) study on neutral and deprotonated molecular forms of zidovudine. A pKavalue of 9.55 was found for this compound, the deprotonation occurring at the imide nitrogen of the pyrimidine ring. The characteristic bands of the SERS spectra were assigned considering both, the calculated vibrational wavenumbers and Raman intensity pattern. The adsorption geometry on the silver surface of zidovudine was derived based on the molecular electrostatic potential (MEP) and the selective Raman bands enhancement.

A Comparative Study of the Effect of Different Stabilizers on the Critical Quality Attributes of Self-Assembling Nano Co-Crystals

“…The band for the N≡N stretching vibration of the azide group present in the Raman spectrum at 2100 cm −1 is characteristic of AZT. The signals observed are in close agreement with previously reported data [51].…”

Application of Mn–Cu Helical Star-Shaped (Pine-Tree-Like) Sculpted Thin Films with Different Symmetries Using Surface-Enhanced Raman Spectroscopy (SERS)

“…The highest intensity and most important SERS peaks for zidovudine are those appearing at 789, 1588, 1640, and 2120 cm –1 . 48 In the SERS spectrum of the glass substrate coated with zidovudine (Fig. 8), only the 792 cm –1 peak of these characteristic peaks can be distinguished, but the spectra of the Mn 3- and 4-HSSTF structures show a 1600 cm –1 peak.…”

“…47 The published information on the spectroscopic studies on zidovudine are few, although this information is of high importance for pharmaceutical purposes. 48…”

Study of bendamustine anticancer drug in gaseous and in a few selected liquid solvents phases using functional density theory (DFT)

“…This method has been used in much more studies as interaction of molecules and adsorption effects of different molecules and elements on the different surfaces [15][16][17][18][19][20][21][22][23][24][25][26][27][28][29]. Many authors also, in order to understand the biological and anticancer activity of certain drugs inevitably, have studied the physicochemical properties using DFT method [30][31][32][33][34][35][36][37][38][39][40][41].…”