Chemical Synthesis, Experimental, Molecular Docking and Drug-likeness Studies of Salidroside

The compound salidroside was synthesized through the glucosylation of p-tyrosol. This research prioritizes the purification of salidroside over process optimization due to insufficient product yield. High-performance centrifugal partition chromatography (HPCP) with biphasic solid-phase extraction on graphitic material is employed to achieve a final product purity of 95%. Salidroside authentication was conducted using ESIMS2 and NMR. The study integrates computational and experimental approaches, employing B3LYP with basis set 6-311++G (d, p) in density functional theory (DFT). Various characterizing instruments, including ¹HNMR, IR, UV visible, and others, consistent with AIM theory (atoms in molecules) for ellipticity and experimental outcomes, are utilized. Donor–acceptor interactions are explored through NBO research. The calculated energy difference between the frontier molecular HOMO and LUMO orbitals indicates the stability of salidroside. Molecular docking studies and electrophilicity index evaluations reveal salidroside's interactions with binding proteins, ranging from 5.718 to 7.405 kcal/mol. Molecular dynamics simulations assess biomolecular stability. Drug-likeness tests suggest salidroside's antibiotic properties, exhibiting similarities with capsaicin, methylsalicylate, menthol, allantoin, lupeol, morphine, and mitragynine. This research contributes valuable scientific insights essential for innovative drug development.