The product was obtained as a white solid. Yield: 0.16 g (100%); mp 152-154 °C; Rf = 0.20 (petroleum ether/EtOAc 9:1). The product was obtained as a white solid. Yield: 0.31 g (100%); mp 122-124 °C; Rf = 0.33 (petroleum ether/EtOAc 9:1); Subsequently, the first solution containing the in situ generated peracid was added dropwise, and the combined mixture was stirred at 0 °C for 30 min. The reaction was quenched by the addition of 40% NaHSO3 solution (100 mL) and H2O (50 mL), the organic layer was separated, and the aqueous solution was extracted again with CH2Cl2 (150 mL). The combined organic layers were dried over Na2SO4, filtered, and concentrated in vacuo. The remaining residue was dissolved in MeOH (80 mL), and concd. HCl (8 drops) was added. The mixture was stirred at rt for 45 min, after which the solvent was evaporated, and it was further dried under high vacuum. The crude product was purified by column chromatography (gradient from 10 to 15% EtOAc in cyclohexane) to give the title compound as a colorless oil. Yield: 2.71 g (89%); Rf = 0.34 (petroleum ether/EtOAc 9:1); Molecular Docking and Binding Site Analysis. Molecular docking of the synthesized compounds in the co-crystal structure of ligand VH298 and VCB (PDB: 5LLI) was performed using the program GOLD. Protein preparation was performed in Hermes, where hydrogen atoms were added with default settings. The docking calculations included structural water molecules, Wat406, Wat436, Wat440, Wat450 and Wat456. Two setups were used, (1) considering Wat406 and Wat450, and (2) considering all five structural waters. In particular, Wat406 and Wat450 were recognized to play an important role in the correct molecular recognition of VH298 and related ligands. Prior to the docking calculations, conformations of the synthesized derivatives were generated and geometrically optimized using the MMFF94 force field. The binding site at VCB was defined within a 10 Å radius of the coordinates of the bound VH298. Each molecule was docked 10 times in the binding site using a genetic algorithm as a search engine with the following settings, population size 100, selection pressure 1.1, number of operations 100,000, number of islands 5, niche size 2, crossover frequency 95, mutation frequency 95, and migration frequency 10. The 'spin' option was enabled to allow GOLD to automatically optimize the orientation of the hydrogen atoms of the included water molecules during docking. ChemPLP evaluated the obtained docking solutions. This scorning function, integrated into GOLD, uses the ChemScore hydrogen bonding term and several linear potentials to model the van der Waals and repulsion terms. Both settings of the docking tool GOLD were validated 57 by successfully redocking the VH298 ligand in the VCB complex (Figure ). LigandScout was used to visualize and evaluate the obtained docking solutions and