to the desired protein. The results of this computational analysis have additionally been compared against molnupiravir, which has been addressed experimentally for its interacting efficiency towards the PLpro receptor protein of SARS-CoV-2 lately. This comparison indicates that the proposed dietary compounds have a significantly noticeable interaction efficiency regarding binding efficiency and other energetic contributions. Furthermore, the structure of PLpro was significantly influenced by compounds in MD-simulation experiments that were validated through some standard analyses, such as RMSF (root mean square fluctuation), RMSD (root mean square deviation), solvent accessible surface area, radius of gyration, MolSA, and PSA. The most promising three phytochemicals that could be established as an antiviral curative option against SARS-CoV-2 infection have been identified through computational approaches: rubranine, boesenbergin B, and panduratin A. The results of our computational investigation indicate that our proposed medications require clinical experimentation; consequently, they may be a superior treatment against SARS-CoV-2 viral infection.
Khan et al. (Thu,) studied this question.