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

  • Atomic Physics
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Abstract

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 σ → σ * 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.

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Authors and Affiliations

  1. Research and Development Centre, Bharathiar University, Coimbatore, India

    S. V. D. Nisha

  2. Department of Physics, University of Kerala, Kariavattom, Thiruvananthapuram-695581, Kerala, India

    I. Hubert Joe

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Nisha S. V. D.: conceptualization; methodology; investigation; writing—original draft. I. Hubert Joe: conceptualization; supervision; resources; writing—review and editing.

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Nisha, S.V.D., Joe, I.H. Molecular Structure and Spectroscopic Exploration of Antiviral Drug Docosanol: a Combined Experimental and DFT Study. Braz J Phys 52, 166 (2022). https://doi.org/10.1007/s13538-022-01168-7

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