Nanobased Antibacterial Drug Discovery to Treat Skin Infections o f Staphylococcus aureus Using Moringa oleifera-Assisted Zinc Oxide Nanoparticle and Molecular Simulation Study

Abstract

In addition to the physical barrier, the epidermis acts as a natural barrier against microbial proliferation. It is prone to bacterial infections on the skin and in the nose, such as Staphylococcus aureus, as well as a variety of other skin illnesses. Green nanomaterial production, which eliminates the use of harmful chemicals while simultaneously reducing time, is gaining popularity in the nanotechnology area. Using the leaf extract of the pharmacologically valuable plant Moringa oleifera, we described a green synthesis of ZnO NPs (zinc oxide nanoparticles). ZnO NPs had a particle size of 201.6 nm and a zeta potential of -56.80 mV, respectively. A novel aminoketone antibacterial medication was synthesized and tested for antibacterial activity using ZnO NPs as a phytocatalyst in this work. This method produces high yields while maintaining efficient and gentle reaction conditions. Moringa oleifera extract can reduce ZnO to ZnO NPs in a straightforward manner. FT-IR, ¹H-NMR, ¹³C-NMR, mass spectra, elemental analysis, and morphological analysis were used to synthesize and describe the antibacterial medicines (1a-1g) and (2a-2g). In addition, antibacterial activity was evaluated against bacteria such as Enterococcus faecalis and Staphylococcus aureus, and compound 1c (63 μg/mL, E. faecalis) and compound 2e (0.12 μg/mL, S. aureus) were found to be very active when compared to other medications. mupirocin is used as a reference. In addition, studies of in silico molecular docking for the bacterial DsbA protein were conducted. The strong molecules 1c (-4.3 kcal/mol) and 2e (-5.1 kcal/mol) exhibit a high binding affinity through hydrogen bonding, according to docking tests.

Figure 1

Multilayer of skin [5].

Figure 2

Staphylococcus aureus affected skin.

Figure 3

Antibacterial and anticancer active urea and 1,3-cyclohexanedione agents.

Figure 4

Synthesis of ZnO NPs from Moringa oleifera.

Figure 5

TEM image of ZnO nanoparticles.

Figure 6

SEM image of ZnO nanoparticles.

Figure 7

Particle size distributions and zeta potential peak of ZnO NPs.

Figure 8

XRD patterns of ZnO nanoparticles.

Figure 9

Recyclability of ZnO NPs.

Scheme 1

Synthesis of β-aminoketone derivatives.

Figure 10

Structure of 1,3-cyclohexanedione moiety connected Mannich base derivatives.

Figure 11

2D interaction diagram between bacterial thiol disulfide oxidoreductase protein and synthesized compounds 1c and 2e.

Figure 12

3D interaction diagram between bacterial thiol disulfide oxidoreductase protein and synthesized compounds 1c (a) and 2e (d).

Figure 13

RMSD plot after ligand fit to the protein.

Figure 14

Molecular dynamic simulation of 1c and 2c with 4WET protein.

Figure 15

Comparison of highly active compounds 1c and 2e.

Figure 16

SAR relationship of highly active compounds.