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Peer-reviewedCC BYScientific Reports

Multifunctional investigation of a chalcone derivative: nonlinear optical properties, and potent antifungal activity

  • Varsha. V. Koppal1
  • Rekha. K. Hebasur2
  • Ninganagouda. R. Patil3
  • Neelamma. B. Gummagol1
  • Deepak. A. Yaraguppi4
  • Raviraj Kusanur5
  • K. S. Nivedhitha6
  • N. R. Banapurmath6
  • Irfan Anjum Badruddin7
  • S. M. Abdul Khader8
8 affiliations
  1. 1Department of Physics, KLE Technological University
  2. 2Department of Physics, Rural Engineering College
  3. 3Department of Physics, Gov. Engineering College
  4. 4Department of Biotechnology, KLE Technological University
  5. 5Department of Chemistry, R.V. College of Engineering
  6. 6Centre for Material Science, KLE Technological University
  7. 7Department of Mechanical Engineering, King Khalid University
  8. 8Manipal Institute of Technology, Manipal Academy of Higher Education
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Abstract

The nonlinear optical (NLO) and antifungal properties of 3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one (3DPPP) were investigated through a combined experimental and computational approach. UV–Vis spectroscopy revealed an optical band gap of 2.88 eV and a cut-off wavelength of 421 nm, consistent with TD-DFT predicted HOMO–LUMO gap of 4.03 eV. Z-scan measurements confirmed third-order NLO behavior with significant reverse saturable absorption and an optical-limiting threshold of 1.33 kJ/cm². Computational studies provided insight into molecular geometry, electronic transitions, global reactivity parameters, and molecular electrostatic potential. The molecular docking and 100 ns molecular dynamics simulations against the ‘Candida albicans’ target protein (PDB: 4M80) revealed stable binding (-8.4 kcal/mol) supported by hydrogen bonding and hydrophobic interactions. Corresponding in vitro assays confirmed notable antifungal activity, comparable to itraconazole. These results position 3DPPP as a promising multifunctional candidate for photonic device applications and as an antifungal therapeutic.

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Cite

BibTeXRIS
BibTeX
@article{koppal2026multifunctional,
  title = {{Multifunctional investigation of a chalcone derivative: nonlinear optical properties, and potent antifungal activity}},
  author = {Varsha. V. Koppal and Rekha. K. Hebasur and Ninganagouda. R. Patil and Neelamma. B. Gummagol and Deepak. A. Yaraguppi and Raviraj Kusanur and K. S. Nivedhitha and N. R. Banapurmath and Irfan Anjum Badruddin and S. M. Abdul Khader},
  journal = {Scientific Reports},
  year = {2026},
  month = sep,
  doi = {10.1038/s41598-026-71291-x},
  url = {https://doi.org/10.1038/s41598-026-71291-x},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Multifunctional investigation of a chalcone derivative: nonlinear optical properties, and potent antifungal activity
AU  - Varsha. V. Koppal
AU  - Rekha. K. Hebasur
AU  - Ninganagouda. R. Patil
AU  - Neelamma. B. Gummagol
AU  - Deepak. A. Yaraguppi
AU  - Raviraj Kusanur
AU  - K. S. Nivedhitha
AU  - N. R. Banapurmath
AU  - Irfan Anjum Badruddin
AU  - S. M. Abdul Khader
PY  - 2026
DA  - 2026/09/01
JO  - Scientific Reports
DO  - 10.1038/s41598-026-71291-x
UR  - https://doi.org/10.1038/s41598-026-71291-x
AB  - The nonlinear optical (NLO) and antifungal properties of 3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one (3DPPP) were investigated through a combined experimental and computational approach. UV–Vis spectroscopy revealed an optical band gap of 2.88 eV and a cut-off wavelength of 421 nm, consistent with TD-DFT predicted HOMO–LUMO gap of 4.03 eV. Z-scan measurements confirmed third-order NLO behavior with significant reverse saturable absorption and an optical-limiting threshold of 1.33 kJ/cm². Computational studies provided insight into molecular geometry, electronic transitions, global reactivity parameters, and molecular electrostatic potential. The molecular docking and 100 ns molecular dynamics simulations against the ‘Candida albicans’ target protein (PDB: 4M80) revealed stable binding (-8.4 kcal/mol) supported by hydrogen bonding and hydrophobic interactions. Corresponding in vitro assays confirmed notable antifungal activity, comparable to itraconazole. These results position 3DPPP as a promising multifunctional candidate for photonic device applications and as an antifungal therapeutic.
SN  - 2045-2322
ER  -