Bioactive α-Santalol Molecule Derived from Santalum Album: Endorsing its Reactive and Inhibitory Potential against Monkeypoxgp158 Protein Established Through Density Functional and Molecular Docking Studies

Abstract

α-Santalol (a sesquiterpene), an organic compound found in sandalwood, was assessed for its reactive potential by computing bond length, Mullikan atomic charges, electrostatic potential surfaces, vibrational frequencies, polarizability, dipole moment and IR spectra with different basis sets implying Hartree Fock and Density functional theory (DFT) Redistribution of charges on α-Santalol was reported to be over a larger range along with the Bond length values of C32-O39 reportedly higher than the corresponding values of O39-H40 suggestive of its reactivity mainly attributed to hydroxyl group (-OH) attached to C32. Molecular docking studies of α-Santalol with the Monkeypoxgp158 protein further indicate that the designed best probable ligand compound showed significant binding affinity, i.e., ΔG-8.4Kcal/mole across the binding cleft, suggestive of the therapeutic potential of α-Santalol against monkeypox. Quantum mechanical study of electronic structure, ground state properties, and electrostatic potential surface study further supports the reactive sites present in α-Santalol.