Molecular Structure and Spectroscopic Exploration of Antiviral Drug Docosanol: a Combined Experimental and DFT Study

The electronic and vibrational spectral features of antiviral medication docosanol were explored by density functional theory simulations. Experimental FT-IR, FT-Raman and UV spectra were recorded and compared with the theoretically computed values. NBO analysis is utilized to figure out the stability which reveals that charge density delocalization along with hyperconjugative actions is liable for the molecule's stability. HOMO-LUMO energy values were adopted to infer the compound's global reactivity characteristics. To access the local reactivity parameters, the Fukui functions are calculated. The electronic structure from time-dependent density functional theory computations discloses the intramolecular charge transfer and sigma -> sigma * electronic transitions. The most reactive sites for the nucleophilic as well as electrophilic attack were probed adopting electrostatic potential analysis. The stabilizing hydrogen bonding and hydrophobic interactions with antimicrobial and anticancer proteins were elucidated by molecular docking and the results were re-evaluated through in vitro antimicrobial and MTT assay.

Automated summary

In this study, the electronic and vibrational spectral features of the antiviral medication docosanol were examined using density functional theory simulations. Experimental spectra were compared with theoretically computed values, and various reactivity characteristics were determined. The results provide insights into the stability and interactions of docosanol with antimicrobial and anticancer proteins.