Advances in Virology

Research Article

In-Silico Exploration of Plant Metabolites as Potential Remedies of Norovirus

Table 2

Binding sites of avicularin, Asiatic acid, curcumin, and guaijaverin.
Protein nameActive metabolitesGlobal binding energyPolar residuesNonpolar residues
VP1Avicularin−59.12VAL-260, GLN-261,VAL-419, VAL-263, PHE-421, SER-283, VAL-282GLY-479, LEU-418, PHE-420, LEU-437, PRO-434, PRO-438, SER-262, SER-285, GLN-264, PHE-265, LEU-284
Asiatic acid−50.93VAL-43, THR-45SER-39, SER-40, ALA-44, ALA-42, THR-41, GLY-38, VAL-49, ALA-37, PRO-35, ASN-50, VAL-36, PRO-S1, LEU-219, TYR-100
Curcumin−54.82VAL-282, SER-283, SER-242PHE-421, SER-285, VAL-419, LEU-433, LEU-264, LEU-418, PRO-434, CYS-435, LEU-436, TYR-410, SER-244, SER-262, GLN-261, ASN-243, PHE-265, VAL-263, LEU-437, GLN-264, PRO-438
Guaijaverin−59.12PHE-421, VAL-282, CYS-435, SER-283, VAL-419, LEU-436, VAL-263PHE-265, GLN-264, LEU-437, PRM 24, SER-262, LEU-284, GLY-479, GLN-261, PHE-420, SER-285, HIS-286, LEU-418, VAL-260
VP2Asiatic acid−42.81ASN-209, VAL-94THR-181, PRO-183, PRO-182, THR-95, SER-136, ARG-211, LEU-180, TRP-179, ARG-96, PRO-108, GLN-135, GLU-109, VAL-134, LEU-206
Curcumin−38.49TRP-155, SER-154, TRP-179, ARG-87VAL-178, ILE-97, LEU-180, SER-106, THR-95, TRP-155, SER-158, THR-181, PRO-182, ARG-151, SER-188, SER-185, ILE-149, SER-147
Guaijaverin−30.89THR-186, ARG-87, SER-188, ARG-151VAL-94, ALA-92, PRO-93, SER-106, THR-95, ILE-97, PRO-182, SER-140, TRP-179, SER-185, THR-181, LEU-180, GLY-184, SER-145
P48Avicularin−51.06PRO-131, THR-123, VAL-133VAL-100, ILE-99, LEU-141, LEU-106, GLU-98, THR-142, PHE-143, VAL-134, LEU-111, PRO-125, LEU-115, THR-112, LEU-132, PRO-122, ARG-124, LEN-120, LYS-121
Asiatic acid−50.93HIS-66, ASP-96PRO-125, THR-2, THR-123, ARG-124, FHE-14, GLY-95, ASP-97, LYS-121, PRO-131, PRO-122, LEU-141, LEU-120, GLU-98, LEU-133, ILE-99, HIS-66, VAL-134 LEU-115, VAL-100
Curcumin−48.79THR-123, ASP-96, LEU-138, HIS-66LEU-121, LYS-121, LEU-120, PRO-122, LEU-106, VAL-133, THR-2, ARG-124, VAL-134, GLN-3, VAL-100, GLU-98, ASP-97, LEU-138, SER-101, ILE-99, PHE-143
Guaijaverin−59.12ASP-96, THR-112, GLU-98, VAL-133, PRO-108, VAL-100LEU-141, THR-123, PHE-143, LEU-132, ASP-97, PRO-122, PRO-131, LYS-121, SER-135, VAL-134, ILE-99, GLU-109, LEU-120, HIS-66, LEU-115, LEU-111
P22Avicularin−41.19LYS-242, ARG-307, ARG-244, LEU-245, SER-310, GLN-128, VAL-124TRP-247, LEU-246, GLU-127, LEU-129, LYS-243, ILE-241, SER-362, TYR-236, PHE-132, PRO-131, SER-306
Asiatic acid−51.26SER-306, ASP-309, SER-362, LEU-245PHE-132, SER-310, PRO-131, ARG-307, LEU-129, GLN-128, GLU-127, LYS-242, LEU-246, ARG-244, ILE-241, VAL-124, LYS-243, TYR-238
Curcumin−50.15GLY-363, MET-187LYS-188, MET-254, PRO-365, THR-179, HIS-185, SER-181, VAL-364, HIS-186, SER-180, SER-249, GLY-182, PRO-184, GLY-248, HIS-183, TRP-247, LEU-246, THR-224, ALA-226, ALA-225
Guaijaverin−42.08GLN-128, LYS-243, LEU-245, ARG-244, ASP-309, TYR-305, ASP-405SER-362, TRP-247, HIS-375, LEU-246, ASP-304, SER-306, RP-308, SER-310, ARG-307, LYS-242, LEU-129, PHE-132