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 14 Binding residual interaction of the H1N1 neuraminidase receptor with compound 15

Bond (Å)	Interaction type	From	Chemistry	To	Chemistry
3.0716	Carbon hydrogen bond	15	H-Donor	A: GLU227	H-Acceptor
2.7803	Carbon hydrogen bond	15	H-Donor	A: GLU277	H-Acceptor
2.3958	Carbon hydrogen bond	15	H-Donor	A: GLU227	H-Acceptor
2.7646	Carbon hydrogen bond	15	H-Donor	A: TRP178	H-Acceptor
2.5774	Carbon hydrogen bond	15	H-Donor	A: TRP178	H-Acceptor
1.9756	Hydrogen bond	A: ARG118	H-Donor	15	H-Acceptor
2.0478	Hydrogen bond	A: ARG118	H-Donor	15	H-Acceptor
2.5643	Hydrogen bond	A: ASN294	H-Donor	15	H-Acceptor
1.9466	Hydrogen bond	A: ARG371	H-Donor	15	H-Acceptor
3.1851	Other (Sulfur-X)	15	Sulfur	A: ASP151	Sulfur
2.0022	Electrostatic; H-bond	A: ARG292	Positive; H-Donor	15	Negative; H-Acceptor
1.9585	Electrostatic; H-bond	A: ARG371	Positive; H-Donor	15	Negative; H-Acceptor
4.6885	Electrostatic	A: ARG118	Positive	15	Negative
4.6762	Electrostatic	15	Positive	A: ASP151	Negative
4.4499	Electrostatic	15	Positive	A: GLU277	Negative
3.0763	Electrostatic	A: ASP151	Negative	15	π-orbital
3.9660	Electrostatic	A: GLU277	Negative	15	π-orbital