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. 2021 Oct 18;76(2):1063–1083. doi: 10.1007/s11696-021-01917-z

Table 2.

2D interaction diagrams of top ten selected ligands with a summary of Docking score, glide energy and MM-GBSA dG bind and all non-bonding interactions

Sl No. Name PubChem CID Docking score Glide energy MM-GBSA dg bind Non-bonding interaction Interaction diagram
1. Favipiravir 492,405  − 7.301  − 45.357  − 36.3 H-bond: Phe E 497, Tyr E 453, Tyr E 505. Hydrophobic interaction Charged negative: Asp A 38. Charged positive: Lys A 353, Lys E 403. Hydrophobic: Tyr E 495. Polar: Gln E 498, Gln E 493, Ser E 494, Asn E 501, His A 34 graphic file with name 11696_2021_1917_Figa_HTML.gif
2. Ribavirin 37,542  − 4.807  − 29.542  − 6.97 H-bond: Gly E 496, His A 34, Tyr E 453, Tyr E 505. Hydrophobic interaction Charged negative: Glu A 37, Asp A 38 Charged positive: Lys A 353, Lys E 403, Arg A 393. Hydrophobic: Tyr E 495, Phe E 497. Polar: Asn E 501, Gln E 506, Gln E 498, Gln E 493, Ser E 494, Asn A 33 graphic file with name 11696_2021_1917_Figb_HTML.gif
3. Iso-chlorogenic 6,436,237  − 8.799  − 44.248  − 18.01 H-bond: Gly E 496, Val E 417, Asp E 406, His A 34 Salt bridge: Arg E 408. Hydrophobic interaction. Charged negative: Asp E 405, Glu A 37, Asp A 38. Charged positive: Lys A 353, Lys E 403. Hydrophobic: Ile E 418, Tyr E 495, Tyr E 505, Tyr E 449, Tyr E 453. Polar: Gln E 409, Gln E 493, Ser E 494 graphic file with name 11696_2021_1917_Figc_HTML.gif
4. Taxiphyllin 107,721  − 7.595  − 41.558  − 36.29 H-bond: Arg A 393, Ala A 348, Ash A 350. Hydrophobic interaction Charged negative: Glu A 37, Asp A 382 Charged positive: Lys A 353 Hydrophobic: Trp A 349, Leu A 351, Phe A 40, Tyr A 385, Phe A 390 Polar: Hie 401, Asn A 394 graphic file with name 11696_2021_1917_Figd_HTML.gif
5. Vasicine 72,610  − 6.985  − 26.254  − 40.77 H-bond: Arg A 393, Asn A 394 Pi cation: Phe A 390, Phe A 40. Hydrophobic interaction Charged negative: Ash A 350, Glu A 37 Charged positive: Lys A 353 Hydrophobic: Leu A 391, Tyr A 385, Leu A 351 graphic file with name 11696_2021_1917_Fige_HTML.gif
6. ( +)-Catechin 9064  − 6.915  − 40.093  − 35.15 H-bond: Leu A 391, Arg A 393, Ash A 350.Hydrophobic interaction Charged positive: Lys A 353 Hydrophobic: Phe A 40, Leu A 351, Phe A 390, Ala A 99, Leu A 73, Trp A 69 Polar: Asn A 394 graphic file with name 11696_2021_1917_Figf_HTML.gif
7. Caffeic Acid 689,043  − 5.563  − 26.482  − 4.63 H-bond: Gly E 496. Salt bridge: Lys E 403 Hydrophobic interaction Charged negative: Asp E 406, Glu A 37, Asp A 38 Charged positive: Lys A 353 Hydrophobic: Tyr E 453, Tyr E 505, Tyr E 495, Phe E 497 Polar: His A 34 graphic file with name 11696_2021_1917_Figg_HTML.gif
8. 2-Methyl-3-Methylene-1,4-Dioxane 287,960  − 5.403  − 17.555  − 23.56 H-bond: Gly E 496 Hydrophobic interaction Charged negative: Glu A 37, Asp A 38 Charged positive: Lys E 403, Lys A 353. Hydrophobic: Tyr E 453, Tyr E 505, Tyr E 449, Tyr E 495 Polar: His A 34, Gln E 493, Ser E 494 graphic file with name 11696_2021_1917_Figh_HTML.gif
9. Furaneol 19,309  − 5.364  − 24.079  − 28.6 H-bond: Lys E 403, Gly E 496 Hydrophobic interaction Charged negative: Glu A 37, Asp A 38 Charged positive: Lys A 353 Hydrophobic: Tyr E 453, Tyr E 505, Tyr 449, Tyr 495, Phe E 497 Polar: His A 34, Gln E 493, Ser E 494, Asn E 501 graphic file with name 11696_2021_1917_Figi_HTML.gif
10. Chrysoeriol 5,280,666  − 5.325  − 30.439  − 34.36 H-bond: Asn A 394, Arg A 393, Trp A 69 Pi–Pi stacking: Phe A 40, Phe A 390 Hydrophobic interaction Charged negative: Glu A 37, Ash A 350 Charged positive: Lys A 353 Hydrophobic: Leu A 73, Tyr A 385, Leu A 351, Leu A 391 graphic file with name 11696_2021_1917_Figj_HTML.gif
11. 2-Methoxy-4- 332  − 5.289  − 26.672  − 32.7 H-bond: Gly E 496 Hydrophobic interaction Charged negative: Asp E 406, Glu A 37, Asp A 38 Charged positive: Lys E 403, Lys A 353 Hydrophobic: Phe E 497, Tyr E 495, Tyr E 449, Tyr E 505 Polar: His A 34, Asn E 501, Gln E 493 graphic file with name 11696_2021_1917_Figk_HTML.gif
12. Eugenol 3314  − 4.867  − 26.837  − 31.14 Hydrophobic interaction Charged negative: Glu A 37, Asp A 38, Asp E 406 Charged positive: Lys E 403, Lys A 353 Hydrophobic: Tyr E 453, Tyr E 495, Phe E 497, Tyr E 505, Tyr E 449 Polar: His A 34, Gln E 493, Ser E 494, Gln E 498, Asn E 501 graphic file with name 11696_2021_1917_Figl_HTML.gif