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

Beni-Suef University Journal of Basic and Applied Sciences

Table 13 Binding interaction of the H1N1 neuraminidase receptor with compound 4

Bond (Å)	Interaction type	From	Chemistry	To	Chemistry
2.9723	Hydrogen Bond	A: ARG371	H-Donor	4	H-Acceptor
2.7175	Hydrogen Bond	A: ARG371	H-Donor	4	H-Acceptor
2.6552	Hydrogen Bond	A: ARG371	H-Donor	4	H-Acceptor
2.9575	Hydrogen Bond	4	H-Donor	A: ASN347	H-Acceptor
2.5011	Carbon Hydrogen Bond	4	H-Donor	A: ASN347	H-Acceptor
2.4892	Carbon Hydrogen Bond	4	H-Donor	A: GLU277	H-Acceptor
2.6665	Carbon Hydrogen Bond	4	H-Donor	4	H-Acceptor
2.5644	Carbon Hydrogen Bond	4	H-Donor	A: GLU276	H-Acceptor
2.6332	Carbon Hydrogen Bond	4	H-Donor	A: GLU119	H-Acceptor
5.1658	Hydrophobic(π-alkyl)	A: TYR406	π-orbital	4	Alkyl
5.3130	Hydrophobic(π-alkyl)	4	π-orbital	A: ILE222	Alkyl