What question did this study set out to answer?

To evaluate the inhibitory potential of a benzothiadiazole-based Schiff base derivative on Sonic Hedgehog protein.

February 2, 2026Molecular Physics0 citations

Synthesis, photophysical and DFT studies of a benzothiadiazole-based bis-Schiff base derivative and its in-silico evaluation as a Sonic Hedgehog protein inhibitor

KPK. PruthvirajSiddhartha University RRRajas RaoYenepoya University BCB. S. ChethanSiddhartha University

Key Points

To evaluate the inhibitory potential of a benzothiadiazole-based Schiff base derivative on Sonic Hedgehog protein.
Synthesis of benzothiadiazole Schiff base KSL-1
Molecular docking studies at SHH N & C terminal domains
Molecular dynamics simulations to assess interaction stability
Density functional theory (DFT) analysis to calculate physicochemical parameters
KSL-1 shows a binding score of −8.4 kcal/mol at SHH-C terminal domain
Molecular dynamics indicate stable interactions with SHH protein
DFT analysis reveals a HOMO–LUMO gap of 2.9339 eV, indicating reactivity
Benzothiadiazole compound displays high fluorescence with emission maxima at 470 nm

Abstract

A novel benzothiadiazole core-based Schiff base (1E,1'E)-1,1'-(benzoc1,2,5thiadiazole-4,7-diylbis(4,1-phenylene))bis(N-(4-(2,2,2-trifluoroethoxy)phenyl)methanimine) KSL-1 was evaluated for its potency to inhibit Sonic Hedgehog protein a potent target to develop anticancer medications through molecular docking studies at two different terminal domains, N a value of 2.9339 eV, suggests that the compound has a high degree of chemical reactivity and a high propensity for charge transfer interactions. Furthermore, KSL-1's high fluorescence, showing UV-absorbance maxima at 330 nm & 410 nm, fluorescence emission spectra with 16 million units of intensity at emission maxima of 470 nm, is investigated for its prominent fluorescent behaviour, showing highly intense blue emission, and CIE coordinates are located.

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