Elucidating the electronic, vibrational, and topological properties of 1-(4-(tert-butyl)-2,6-dimethylphenyl)ethan-1-one with docking studies

• The structural, spectroscopic, and electronic properties of the 14TB26DE compound were examined. • The experimental UV–visible absorption bands at 203 and 243 nm, it is matched with theoretical one. • Molecular docking study showed that the binding affinity score is –6.01 kcal/mol. • The calculated HOMO–LUMO gap of 6.8 eV. The current research examines the structural, electronic, and biological characteristics of 1-(4-( tert -butyl)-2,6-dimethylphenyl) ethan-1-one (14TB26DE) utilising an integrated experimental and computational methodology. We used density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) and 6–311++G(d,p) levels to look at the optimised geometry, frontier molecular orbitals, and global reactivity descriptors. The calculated HOMO–LUMO energy gap (ΔE = 5.4781 eV and 5.4923 eV), ionisation potential (I = 6.34 eV and 6.64 eV), electron affinity (A = 0.86 eV and 1.15 eV), and dipole moment (μ = 2.765272 D and 2.959016 D) for 6–31G(d,p) and 6-311G++ (d, p) show that the molecule is electronically stable and less likely to react with other chemicals. The experimental UV–Vis absorption bands at 203 and 243 nm correspond with the TD-DFT predicted transitions (300, 265, 260 and 293, 268, 265 nm, for 6–31G(d,p), and 6-311G++ (d, p)), which shows that the computational model. The molecular electrostatic potential (MEP) analysis showed that the molecular electrostatic potential ranges for the 631G(d,p) basis set are −5.122e-2 to 5.122e-2 and for the 6311G++(d,p) basis set are −5.217e-2 to 5.217e-2. Molecular docking with the antiviral target protein (PDB ID: 1LP8 ) produced a binding energy of −6.01 kcal/mol, indicating beneficial anti-HIV activity. The combination of theoretical and experimental results shows that 14TB26DE is a promising drug-like molecule that is structurally stable and may have pharmacological value.