Table 3.

The vdW, electrostatic and sum interaction energies (E_vdW, E_ele and E_sum) between patchouli alcohol and the key active-site residues of NA protein ^a.

Residue	E vdW	E ele	E sum
Arg118	−2.03	0.63	−1.40
Glu119	−2.18	−6.28	−8.46
Asp151	−2.08	−0.53	−2.61
Arg152	−3.01	0.46	−2.55
Trp178	−1.83	0.01	−1.82
Ala246	−1.47	0.12	−1.35
Glu276	−2.04	−0.28	−2.32
Arg292	−3.51	1.10	−2.41
Asn294	−0.92	0.16	−0.76
Gln347	−1.91	0.07	−1.84
Tyr406	−3.07	−4.30	−7.37

^a Energy units in kcal mol⁻¹.