Table 2.

Docking scores and hydrogen bonding WNVenvelopeglycoprotein(PDB ID: 2i69) within bee venom components.

Free binding energy of the ligands, temperature (T) = 298.15 K
Bee venom peptides	WNV envelope glycoprotein
Apamin	–5.2 kcal/mol
	Donor SER 341 LEU 355 LEU 355 ASN 359 ASN 2 CYS 3 ARG 13 ARG 13 ARG 13 ARG 13 HIS 18 HIS 18	Acceptor ARG 13 HIS 18 HIS 18 GLN 16 THR 300 ASN 359 SER 341 GLY 387 PRO 339 SER 341 ASP 37 ASP 37	Hydrogen SER 341 LEU 355 LEU 355 ASN 359 ASN 2 CYS 3 ARG 13 ARG 13 ARG 13 ARG 13 HIS 18 HIS 18	D. Å dist 2.572 3.453 3.187 2.874 2.902 3.100 2.908 3.010 2.924 2.950 2.755 2.804	D-H. Å dist 1.616 2.498 2.264 2.038 2.321 1.970 1.980 2.083 1.972 2.040 1.836 1.894
Tertiapin	–4.5 kcal/mol
	Donor THR 148 LYS 298 THR 366 LYS 370 ASN 4 ARG 7 ARG 7 ARG 7 LYS 16 LYS 20	Acceptor CYS 18 ASN 6 LYS 20 GLY 19 GLY 160 THR 162 GLU 182 THR 162 GLU 150 LYS 370	Hydrogen THR 148 LYS 298 THR 366 LYS 370 ASN 4 ARG 7 ARG 7 ARG 7 LYS 16 LYS 20	D.Ådist 2.671 2.713 3.025 2.783 2.761 2.958 2.722 2.931 2.992 2.782	D-H.Ådist 1.735 1.832 2.480 1.795 1.845 2.055 1.889 2.000 2.279 1.763
Melittin	–13.0 kcal/mol
	Donor GLU 273 TRP 19 ARG 22 ARG 22	Acceptor GLN 25 ASP 28 MET 46 ASN 47	Hydrogen GLU 273 TRP 19 ARG 22 ARG 22	D. Å dist 2.917 2.779 2.937 2.799	D-H. Å dist 2.162 1.814 1.969 1.868
Mast cell degranulating peptide	–10.8 kcal/mol
	Donor GLN 264 SER 3 TYR 20 HIS 35	Acceptor PHE 21 GLU 244 TRP 217 GLU 26	Hydrogen GLN 264 SER 3 TYR 20 HIS 35	D. Å dist 2.882 2.544 3.114 2.681	D-H. Å dist 1.905 1.554 2.386 1.796
Secapinpeptide	–5.1 kcal/mol
	Donor HIS 214 LYS 29 GLN 49	Acceptor ASP 46 GLU 273 ALA 265	Hydrogen HIS 214 LYS 29 GLN 49	D. Å dist 3.102 2.690 2.804	D-H. Å dist 2.167 1.668 1.792