Table 2.

Potential lead compounds and interacting residues via hydrogen bond (H-bond) interactions. Also shown is their binding energies obtained via AutoDock Vina comparable to that of MI-1148 which was used as control

Compound name	Binding energy (kcal.mol−1)	Number of H-bond contacts	Residues involved in H-bond interactions	Residues involved in hydrophobic interactions
Quercitrin	− 8.1	9	Ser368, Leu227, Asp258, Asn295, Thr365, Asp191	His194, Ser253, Trp254, Gly294, Gly366, Thr367
Teucrol	− 8.2	7	Pro256, Asp154, Asn192, Asp191, Ala292, Leu227, Asp306	Asp228, Trp254, Gly255, Asp258, Gly294, Ser293, Thr309, Thr367
Malvinidin-3-arabinoside	− 8.0	6	Pro256, Gly255, Asp258, Asn295	Asp154, His194, Leu227, Val231, Glu236, Ser253, Trp254, Glu257, Gly294, Thr367
N-E-caffeoyl tyramine	− 8.2	5	Asp154, Asn192, Ala292, Asp191, Asp306, Leu227	His194, Asp228, Ser253, Trp254, Gly255, Pro256, Asp258, Ser293, Gly294, Thr367, Ser368
ZINC000085967772	− 9.3	5	Pro256, Asp306, Asp258, Ala292, Asn295	His194, Leu227, Val231, Trp254, Gly255, Trp291, Ser293, Gly294, Thr309, Thr367
Pinobanksin 3-(E)-caffeate	− 9.1	5	Pro256, Asp154, Asn192, Ala292, Asp191	His194, Leu227, Asp228, Ser253, Trp254, Gly255, Asp258, Ser293, Gly294
Abyssinone IV	− 8.8	2	Ser368, Leu227	Asp153, Asp154, Asp191, His194, Val231, Ser253, Asp258, Asn295, Trp254, gly255, Gly294, Thr367
MI-1148 (control)	− 9.7	13	Asp191, Asn192, His194, Ala292, Ser368, Asp258, Pro256, Asp306, Tyr308, Asp264, Glu236, Leu227	Asp154, Thr232, Asp233, Ser253, Trp254, Gly255, Glu257, Ala267, Asp288, Asp264, Ser293, Gly294, Thr309, Thr367