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SECTION I: MOLECULAR GENETIC ENGINEERING AND BIOCHEMICAL TECHNOLOGY 932.4. Molecular dockingThe FtsA enzyme plays crucial role in S. aureus bacterial cell division, whereas carbamate kinase catalyzed the transformation of carbamoyl phosphate into ATP and ammonium carbamate in a number of pathogenic microorganisms such as E. faecalis[13,14]. Hence, these enzymes are used as the potential targets. The crystal structures of proteins S. aureus FtsA and E. faecaliscarbamate kinase (PDB ID: 3WQU and 2WE5, respectively) were obtained from the RCSB Protein Data Bank (https://www.rcsb.org/) [13,14]. The resolution of these protein crystal structures is 2.80 %u00c5 and 1.39 %u00c5, respectively, and includes co-crystallized ligands ATP and MgADP, respectively. The target protein, ligand, and all heteroatoms were extracted, and polar hydrogens and Kollman charges were added using AutoDockTools v1.5.6 software. The main compounds present in the essential oil of S. oreodoxa, namely %u03b1-pinene, %u03b2-pinene, and myrtenyl acetate, were sketched and optimized with the MMFF94s force field using the Marvin Sketch software [15]. The grid parameters for preparing the docking experiments were set with the center of (X = 2.428 %u00c5, Y = 30.894 %u00c5, Z = %u201322.166 %u00c5) for 3WQU protein and (X = 74.799 %u00c5, Y = 37.955 %u00c5, Z = 7.639 %u00c5) for the 2WE5 protein and corresponding box sizes of (23 x 23 x 23) and (22 x 22 x 22). All molecular docking processes are carried out in the Autodock Vina v1.2.3 open-source program [16]. The docking results were evaluated based on the binding energies of the corresponding optimized modes for each compound. Subsequently, these data were visualized using Discovery Studio Visualizer v2021 to assess the current docking poses.2.5. Lipinski%u2019s rule and toxicity predictionIn analyzing drug-like properties, compounds selected for evaluating their suitability adhere to Lipinski%u2019s rule of five, which includes predicted parameters such as molecular weight (MW),