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Table 5 Interaction pattern analysis of two top ranked flavonoids (C3/luteolin and C43/abyssinone II) along with top control drug (Con-2/remdesivir) against Mpro/3CLpro, PLpro and ACE2 of COVID-19

From: Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: an in silico molecular modeling approach in battling the COVID-19 outbreak

Receptor/target Ligand/compound Conventional hydrogen bonds with corresponding bond length Amino acid residues involved in hydrophobic interaction
Mpro/3CLpro (6LU7) C3/Luteolin O4––OG1(Thr25) (2.88 Å)
O3––(His41) (2.69 Å)
O3––O(Cys44) (3.01 Å)
O4––O(Cys44) (2.92 Å)
O1––N(Gly143) (2.86 Å)
O6––N(Glu166) (2.93 Å)
Thr45, Met49, Asn142, Cys145, Met165 and Asp187 (N = 6)
C43/Abyssinone II O4––O(Leu141) (2.78 Å)
O4––OG(Ser144) (3.07 Å)
Thr25, Thr26, Leu27, Met49, Asn142, Gly143, Cys145, His163, His164, Met165 and Glu166 (N = 11)
Con-2/Remdesivir O8––N(Gly143) (3.11 Å)
N6––O(Glu166) (2.83 Å)
N6––NE2(Gln189) (3.33 Å)
Thr24, Thr25, Thr26, Leu27, His41, Cys44, Thr45, Met49, Asn142, Cys145, His164 and Met165 (N = 12)
PLpro (6WX4) C3/Luteolin O5––OE1(Glu161) (3.18 Å) Lys157, Leu162, Gly163, Asp164, Arg166, Tyr264, Tyr268, Gln269 and Tyr273 (N = 9)
C43/Abyssinone II O3––OE1(Glu161) (2.85 Å) Gly160, Leu162, Gly163, Asp164, Tyr264 and Tyr268 (N = 6)
Con-2/Remdesivir N6––OH(Tyr112) (3.18 Å)
N3––NE(Arg166) (3.28 Å)
N3––NH2(Arg166) (3.1 Å)
O7––OE2(Glu167) (2.92 Å)
O8––OE2(Glu167) (2.71 Å)
Leu162, Gly163, Asp164, Met208, Ser245, Ala246, Pro247, Tyr264, Tyr268, Gl269 and Cys270 (N = 11)
ACE2 (1R4L) C3/Luteolin O3––O(Gly250) (3.21 Å)
O3––OG1(Thr258) (3.08 Å)
O3––ND2(Asn259) (2.8 Å)
O5––OE2(Glu388) (3.07 Å)
Ala135, Asp251, Phe256, Asp349, Thr353, His356, Glu357 and Thr427 (N = 8)
C43/Abyssinone II O4––OD1(Asp350) (3.05 Å)
O3––OE2(Glu388) (2.77 Å)
Glu127, Phe156, Trp253, His327, Pro328, Asp349, Leu352, His356, Thr363, Thr427 and Tyr497 (N = 11)
Con-2/Remdesivir O7––OE2(Glu127) (2.93 Å)
N1––ND2(Asn131) (3.11 Å)
O8––ND1(His327) (3.26 Å)
O1––OG1(Thr353) (3.03 Å)
Asp251, Met252, Trp253, Arg255, Phe256, Thr258, Pro328, Lys345, Asp349, Asp350, Leu352, His356, Glu388, Ser391, Thr427 and Tyr497 (N = 16)