TY - JOUR
T1 - Synthesis, in silico analysis, anticancer activity and photophysical properties of novel benzisoxazoles
AU - Nayak, Swarnagowri
AU - Sabu, Mariya
AU - Devadiga, Deepak
AU - Ahipa, T. N.
AU - Gaonkar, Santosh L.
AU - Seetharam, Raviraja N.
N1 - Publisher Copyright:
© 2025
PY - 2026/2/15
Y1 - 2026/2/15
N2 - This work investigates the synthesis, in silico properties, photophysical characteristics, and evaluation of a new class of benzisoxazoles as potential anticancer drugs. Six benzisoxazoles were synthesized in three steps and are characterized by FTIR, 1H NMR, 13C NMR, and mass spectrometry. In silico analysis provides information about the different types of interactions of ligands with protein (PDB: 1Y6A), stability of ligand-protein interactions, and pharmacokinetic properties of ligands. All the synthesized compounds were screened for anticancer activity against MCF-7 and HepG2 cell lines. Among the tested compounds, 5c showed a significant IC50 value of 12.19 μM against the MCF-7 cell line. The optical properties of compounds 5b and 5e are studied using UV–Visible and photoluminescence spectroscopy. The results obtained suggest that structural modifications to benzisoxazoles could lead to the development of more effective anticancer agents in the future.
AB - This work investigates the synthesis, in silico properties, photophysical characteristics, and evaluation of a new class of benzisoxazoles as potential anticancer drugs. Six benzisoxazoles were synthesized in three steps and are characterized by FTIR, 1H NMR, 13C NMR, and mass spectrometry. In silico analysis provides information about the different types of interactions of ligands with protein (PDB: 1Y6A), stability of ligand-protein interactions, and pharmacokinetic properties of ligands. All the synthesized compounds were screened for anticancer activity against MCF-7 and HepG2 cell lines. Among the tested compounds, 5c showed a significant IC50 value of 12.19 μM against the MCF-7 cell line. The optical properties of compounds 5b and 5e are studied using UV–Visible and photoluminescence spectroscopy. The results obtained suggest that structural modifications to benzisoxazoles could lead to the development of more effective anticancer agents in the future.
UR - https://www.scopus.com/pages/publications/105020804242
UR - https://www.scopus.com/pages/publications/105020804242#tab=citedBy
U2 - 10.1016/j.molstruc.2025.144538
DO - 10.1016/j.molstruc.2025.144538
M3 - Article
AN - SCOPUS:105020804242
SN - 0022-2860
VL - 1352
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
M1 - 144538
ER -