Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions.

Mustapha AbdullahiAdamu UzairuGideon Adamu ShallangwaPaul Andrew MamzaMuhammad Tukur Ibrahim

Published in: Beni-Suef University journal of basic and applied sciences (2022)

The drug-likeness and ADMET predictions of the lead compounds revealed non-violation of Lipinski's rule and good pharmacokinetic profiles as important guidelines for rational drug design. Hence, the outcome of this research set a course for the in silico design and exploration of novel NA inhibitors with improved potency.

Keyphrases

molecular docking
molecular dynamics simulations
adverse drug
cancer therapy
emergency department
drug induced
molecular dynamics