Synthesis, characterization and biological evaluation of a novel chalcone derivative: Spectroscopic, DFT, docking, ADMET and MD Studies

E)-3-(2-hydroxy-6-methoxyphenyl)-1-(1OH-Pheno thiazin-2-yl) prop 2-en-1-one (3HM1P) was synthesized by condensing 2-acetyl phenothiazine and 2-hydroxy-3-methoxy benzaldehyde. The molecular structure of 3HM1P was confirmed by analysis and well supported by FT-IR spectrum. The compound's geometry was optimized using the B3LYP method at the 6–311++G(d,p) level, and theoretical calculations were compared to experimental data. Linear optical absorption spectra were analyzed to study solvent effects on 3HM1P, with HOMO-LUMO analysis revealing a highest energy gap of 3.27 eV in hexane. Molecular electrostatic potential (MEP) analysis identified electron-rich and electron-deficient regions, crucial for enzyme interactions. Natural bond orbital (NBO) analysis indicated a maximum stabilization energy of 392.59 kJ/mol from π→π∗ orbital overlap. Antibacterial potential was assessed through molecular docking studies against the 2JIU protein, supported by early drug-likeness evaluations and ADMET virtual screening. Molecular dynamics simulations confirmed successful docking of 3HM1P-3JUV, while normal mode analysis indicated stable and flexible molecular mobility at the binding site, with a low eigenvalue of 2.6383 × 10⁻⁰⁴.