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. 2024 Feb 27;12(1):14. doi: 10.1007/s40203-023-00184-y

Table 3.

Best docking results of WS phytoconstituents against pro-inflammatory markers common to both cancer and COVID-19

Protein Ligand Molecular Docking using AutoDock v4.2.6 Interacting amino acids 3D Interaction
Binding Energy (kcal/mol) Dissociation Constant (Kd)
IL-6 Withanolide A −4.52 484.13 μM Glu172, Arg168, Ser169, Leu165, Lys66, Pro65, Glu93, Leu64, Lys86, Asn63, Leu62 graphic file with name 40203_2023_184_Figb_HTML.gif
Serum Ferritin Withanolide A −6.72 11.8 μM Leu26, Tyr29, Glu89, Cys102, Leu105, Leu106, Asn109, Ser113, Glu116 graphic file with name 40203_2023_184_Figc_HTML.gif
C-Reactive Protein Withanolide A −0.88 226.69 mM –  -
IL-6 Withanolide B −6.36 21.84 μM Lys86, Glu93, Lys66, Leu64, Asn63, Leu62, Leu166, Ser169, Glu172 graphic file with name 40203_2023_184_Figd_HTML.gif
Serum Ferritin Withanolide B −6.77 10.96 μM Asn109, Tyr29, Gln112, Ser113, Glu116, Asn25, Leu26, Lys86 graphic file with name 40203_2023_184_Fige_HTML.gif
C-Reactive Protein Withanolide B −0.55 395.56 mM –  -