DFT, Spectroscopic, and Molecular Modeling Studies of Allopsoralen (Bakuchicin) for Biological Applications

Abstract Allopsoralen, also known as Bakuchicin, is a Furanocoumarin derived from Psoralea corylifolia , known for its diverse biological properties. Although its biological effects have been reported, a comprehensive computational and spectroscopic characterization has not been previously conducted. To gain deeper insights into its structural, vibrational, and electronic features, DFT simulations using the B3LYP/6–311++G(d,p) basis set were performed. Vibrational analysis based on IR and Raman spectra revealed 54 active modes, aiding in the assignment of key molecular motions. NBO analysis highlighted strong donor–acceptor interactions with stabilization energies up to 22.07 kcal/mol. The molecule showed a HOMO–LUMO energy gap of 4.16 eV, indicating good chemical stability. The dipole moment was found to be 5.82 D, and the first‐order hyperpolarizability was 1.149 × 10 −3 ⁰ e.s.u., suggesting potential NLO activity. MEP and Fukui function analyses identified the most reactive electrophilic and nucleophilic regions. Drug‐likeness and ADME predictions confirmed its pharmacological relevance, with TPSA of 43.35 Å 2 and a bioavailability score of 0.55. Molecular docking revealed strong binding affinity with 6XYU, showing a binding energy of − 8.7 kcal/mol and π–π interactions, despite the absence of hydrogen bonding. Molecular dynamics simulations over 50 ns confirmed the complex's stability, solubility, and favorable interaction profile under physiological conditions. These findings highlight Allopsoralen's potential as a stable, bioactive molecule with promising therapeutic implications.