Table 1 Summary of top ranked phytochemicals screened against NS1, NS3/NS2B Chimera, NS5 RNA and NS5 SAM Pocket with their respective dock score, binding affinity, interacting and closer contact residues.
Phytochemical Name | Score | Binding Affinity (Kcal/mol) | Residues interacting with Ligand through H-Bonding | Closer Contact Residues |
|---|---|---|---|---|
A. NS1 | ||||
Canthin-6-one 9-O-beta-glucopyranoside | −12.14 | −15.08 | Asn130, Ser80, Thr87 | Lys85, Asn76, Glu83, Leu79, Val84, Leu86 |
Kushenol W | −11.89 | −19.95 | Asn130, Asn76, Thr87, Glu83 | Lys85, His129, Ser80, Val84, Leu86, His77, Leu79 |
Kushenol K | −10.91 | −17.05 | Asn130, Ser80 | Asn76, Thr87, Lys85, Glu83, Val84, Leu79, leu86 |
Reference (N-Acetyl-D-Glucosamine) | −8.15 | −10.27 | Asn130, Ser80 | Lys85, Leu86, Thr87 |
B. NS3/NS2B | ||||
Canthin-6-one 9-O-beta-glucopyranoside | −12.26 | −15.17 | His51, Asp75, Ser135, Gly151, Gly153, Asn152 | Leu128, Tyr150 |
Kushenol W | −11.68 | −14.55 | His51, Ser135, Gly151, Gly153 | Asp75, Tyr161, Leu128, Asn152, Pro132, Phe130 |
Kushenol K | −11.30 | −16.39 | His51, Ser135, Pro132, Tyr150 | Asp75, Gly153, Leu128, Gly151, Asn152, Phe130 |
Reference(Glycerol) | −6.71 | −9.33 | His51, Asp75, Gly153 | Ser135, Gly151, Asn152 |
C. NS5 | ||||
C1. RNA Pocket | ||||
Canthin-6-one 9-O-beta-glucopyranoside | −15.72 | −18.89 | Gly83, Thr104, Glu111, Val132, Asp146, Ile147 | His110, Phe133, Asp131, Gly81, Lys105, Glu149 |
Kushenol W | −14.55 | −25.37 | Gly81, Asp146, Lys180 | Glu149, Ile147, Thr104, Tyr103, Ser56, Arg84, His110, Glu111 |
Kushenol K | −13.50 | −22.79 | Ser56, Gly109, Gly148 | Lys180, Glu216, Ser150, Glu149, Lys61, Arg84, Glu111 |
Reference (S-Adenosylmethionine) | −12.31 | −20.77 | Val132, Asp146, Ser150, Lys180, Gly81 | Arg211, Glu216, Cys82 |
C2. SAM Pocket | ||||
Canthin-6-one 9-O-beta-glucopyranoside | −14.53 | −26.31 | Lys105, Asp131, Val132 | Lys130, His110, Ile147, Glu149, Ap146, Gly148 |
Kushenol W | −13.91 | −19.99 | Thr104, Asp146 | Ile147, Gly148, Gly83, Lys105 |
Kushenol K | −13.68 | −32.24 | Cys82, Arg84, Gly85, Asp146, Lys180 | His110, Gly83, Lys105, Gly216, Glu149 |
Reference (S-Adenosylmethionine) | −12.21 | −20.91 | Lys105, Thr104, Glu149 | Asp181, Arg180, His110, Gly83 |
