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Table 3 Binding affinity and molecular interactions of the six hit compounds when docked against nsp16

From: Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)

S/N. Compounds Binding affinity (kcal/mol) Hydrogen bond interactions (distance) Hydrophobic interactions Electrostatic interactions
1 Quercetin −8.4 Asp130 (3.26), Gly73 (4.10) and Leu100 (5.10) Met131, Phe149, Tyr132, Glu71, Asp75, Ser74, Ala72, Ser98, Leu100, Cys115, Asp114 and Asp133 Asp99, π-Anion
2 Sageone −8.1 Leu100 (4.25) Met131, Phe149, Tyr132, Gly73, Gly71, Asp75, Ser74, Ala72, Ser98, Leu100, Cys115, Asp114 and Asp133 Asp99, π-Anion
3 11, 12-Dimethylsageone −8.1 Met131 (4.72) and Tyr132 (5.72) Asn101, Ser74, Leu100, Asp114, Asp133, Cys115, Phe149, Met131, Gly71, Asp130, Asp99 and Asp75
4 Deacetylbowdensine −8.0 Gly73 (3.70) Ser74, Tyr132, Asp130, Phe149, Leu100, Cys115, Ala116, Asp114, Gly113, Met131, Gly71 and Asp99
5 Oxopowelline −7.9 Phe149 (4.42), Leu100 (4.66), Cys115 (3.72), Gly148 (4.11), Tyr132 (6.94) and Asp99 (5.14) Phe149, Met131, Cys115, Asp114, Gly113, Gly71 and Asp133
6 Andrographolide −7.9 Gly71 (3.59), Asp99 (3.45), Asn43 (4.44) and Asp130 (4.76) Cys46, Lys170, Tyr47, Asp75, Ser98, Leu100, Met131, Asp133, Phe149, Tyr132, Pro134 and Ser74