Comprehensive Computational Investigation of 6‐(Benzyloxy)‐1‐Methyl‐4‐(Prop‐2‐en‐1‐yl)Naphthalene: DFT Analysis, Molecular Docking, and Dynamics Simulations

ABSTRACT The naphthalene derivative 6‐(benzyloxy)‐1‐methyl‐4‐(prop‐2‐en‐1‐yl)naphthalene (6BMPN) was investigated using density functional theory (DFT) at the B3LYP/6‐311++G(d,p) level. Geometrically optimized parameters were in strong agreement (R 2 = 0.994 for bond lengths) with experimental data. No imaginary frequencies were observed in the frequency analysis, confirming that all 120 fundamental vibrational modes with their respective potential energy distribution (PED) assignments. Electron localization function (ELF), molecular electrostatic potential (MEP), and Fukui functions identified atom C17 as the most reactive site (f − = 0.0884, f + = 0.0642). Time‐dependent DFT (TD‐DFT) results demonstrated weak solvatochromism, with λ max shifting from 320 nm (gas phase) to 322–324 nm in polar solvents, and a band gap of 3.87 eV. Molecular docking simulations identified 4MYQ as the protein with the highest binding energy of ‐9.8 kcal/mol. 4MYQ‐6BMPN complex was further validated employing 50 ns Molecular dynamics simulations over yielding a RMSD of 0.5 nm and a radius of gyration (2.0 nm). In silico drug likeness predicted elevated gastrointestinal absorption and moderate bioavailability (0.55). These integrated computational results demonstrate that 6BMPN exhibits promising structural, electronic, and biological features, suggesting its potential as a PDE4B inhibitor and nonlinear optical (NLO) material.