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. 2020 Sep 8:1–27. doi: 10.1080/07391102.2020.1815584

Table 3.

Interactions and binding energies of top 10 conformations of ligands with Mpro within 3 Å.

S. No Compound Binding
energy (kcal/mol)
Interacting amino acid residues No. of hydrogen bonds Hydrogen bond interactions
1 Theaflavin-3-3′- digallate −12.41 ARG 188, ASN 142, ASP 187, CYS 145, GLN 189, GLU 166, GLY 143, HIS 41, HIS 164, LEU 27, LEU 141, MET 49, MET 165, PRO 168, SER 144, THR 25, THR 26, THR 190, TYR 54 7 CYS 145, HIS 41, HIS 164, THR 26, TYR 54
2 Rutin −11.33 ALA 191, ARG 188, ASN 142, ASP 187, CYS 145, GLN 189, GLN 192, GLU 166, HIS 41, HIS 163, HIS 164, HIS 172, LEU 141, LEU 167, MET 165, PHE 140, PRO 168, SER 144, THR 190, TYR 54 10 CYS 145, GLN 192, GLU 166, HIS 163, HIS 164, PHE 140, TYR 54
3 Hypericin −11.17 ASN 142, ARG 188, CYS 145, GLN189, GLN 192, GLU 166, GLY 143, HIS 41, HIS 164, LEU 141, LEU 167, MET 165, PHE 140, PRO 168, SER 144 6 ASN 142, CYS 145, GLU 166, HIS 164
4 Robustaflavone −10.92 ALA 191, ASN 142, CYS 145, GLN 189, GLN 192, GLU 166, GLY 143, HIS 41, HIS 163, HIS 164, HIS 172, LEU 27, LEU 141, MET 165, PRO 168, SER 144, THR 25, THR 26, THR 190 2 HIS 163, THR 26
5 (-)-Solenolide A −10.81 ALA 191, ARG 188, ASN 142, ASP 187, CYS 145, GLN 189, GLN 192, GLU 166, GLY 143, HIS 41, HIS 163, HIS 164, HIS 172, LEU 141, LEU 167, MET 49, MET 165, PHE 140, PRO 168, SER 144, THR 190, TYR 54 0
6 Rhusflavone −10.77 ALA 191, ARG 188, ASP 187, CYS 145, GLN 189, GLN 192, GLU 166, HIS 41, HIS 163, HIS 164, HIS 172, LEU 141, LEU 167, MET 165, PHE 140, PRO 168, SER 144, THR 190, TYR 54 4 CYS 145, GLN 189, GLN 192, HIS 163
7 Ginkgetin −10.47 ARG 188, ASN 142, ASP 187, CYS 145, GLN 189, GLU 166, GLY 143, HIS 41, HIS 163, HIS 164, HIS 172, LEU 27, LEU 141, MET 165, PHE 140, SER 144, THR 25, THR 26, TYR 54 3 ASN 142, HIS 163, THR 26
8 Rhinacanthin E −10.43 ARG 188, ASN 142, ASP 187, CYS 44, CYS 145, GLN 189, GLU 166, GLY 143, HIS 41, HIS 164, LEU 27, LEU 141, MET 49, MET 165, PRO 52, SER 144, THR 25, THR 26, TYR 54 0
9 Sorbarin −10.02 ALA 191, ARG 165, ASN 142, ASP 187, CYS 145, GLN 189, GLN 192, GLU 166, GLY 143, HIS 41, LEU 27, LEU 167, MET 49, MET 165, PRO 168, SER 144, THR 25, THR 26, THR 190, TYR 54 4 CYS 145, GLN 192, THR 26
10 Betulinic acid −9.99 ASN 142, ASP 187, CYS 145, GLN 189, GLU 166, GLY 143, HIS 41, HIS 164, MET 49, MET 165, THR 25, THR 26 2 GLU 166, THR 26