Ligand based virtual screening for identifying potent inhibitors against viral neuraminidase: An in silico approach

Various inhibitors have been developed for neuraminidase but resistance against these drugs in many viral strains makes it an advantageous and interesting task to discover compounds which can be more promising in preventing viral infection through neuraminidase. Virtual screening methods have been proved as an efficient in silico approach for drug discovery processes. In the present study, we used ligand based virtual screening process for identifying potent inhibitors against viral neuraminidase enzyme. The approach utilized in this study has been successful in identifying 15 compounds which may be potential inhibitors of neuraminidase. These compounds were screened via three screening platforms (MVD, PyRx, and FRED) by setting oseltamivir as reference compound, which is an FDA approved drug against influenza virus. These compounds were then filtered by their in silico ADME/T (Absorption, Distribution, Metabolism, Excretion, and Toxicity) values and only 12 of them were found to have comparatively better results. The results of the present study are reported herein so that researchers, who are having required laboratory facilities for synthesizing drugs, can utilize findings of this study for developing new drugs against influenza with better efficacy.