Solid state synthesis, characterization of gold nanoparticles-thymoquinone and its molecular docking studies against virulent M. Tuberculosis H37Rv strain protein and WSSV envelope protein VP28

Gold nanoparticles having composition of gold nanoparticles-Thymoquinone (Au NPs-TQ) were prepared using a solid-state technique. The solid state synthesized Au NPs-TQ was characterized by XRD, SEM/EDAX, TEM, FTIR, Raman, proton NMR and GC-MS spectroscopic methods of analysis. Computational docking analyses were carried out to investigate the inhibitory action of Au NPs-TQ against virulent M. tuberculosis H37Rv strain protein and VP28 virus envelope protein. AutoDock Tools was used to perform the in silico docking analysis, which was based on the scoring function of linear weight and force field for the docked configuration. The optimum binding energy for the Au NPs-TQ was-6.5 kcal/mol against KasA from Mtb strain and-4.8 kcal/mol for VP28 protein. The effect of binding of Au NPs-TQ with complex structure is investigated using in silico molecular docking studies in this approach.

Automated summary

Gold nanoparticles-Thymoquinone (Au NPs-TQ) were synthesized using a solid-state technique and characterized using various spectroscopic methods. In silico docking analyses showed that Au NPs-TQ exhibited inhibitory activity against virulent M. tuberculosis H37Rv strain protein and VP28 virus envelope protein. Molecular docking studies were also performed to investigate the binding of Au NPs-TQ with complex structures.