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Table 3 Virtual docking of ten bioactive compounds of GEB and CRC targets

From: A network pharmacology-based investigation on the bioactive ingredients and molecular mechanisms of Gelsemium elegans Benth against colorectal cancer

NO Name The number of Hydrogen bond Amino acid residue Structure Target Binding Energy
(kcal·mol−1)
21 Gelegamine E 1 LYS`745 EGFR −8.0
4 ARG`870 PIK3CD −5.3
1 ASP`86 CDK2 −7.7
2 ARG`59 CCND1 −6.8
31 Gelsesyringalidine 4 ARG`870/GLU`873/SER`878 PIK3CD −2.9
2 ASP`86/LYS`89 CDK2 −10.1
5 LYS`131/MET`125/TYR`53 MAPK3 −9.5
43 Humantenine NA NA EGFR −8.3
1 LYS`89 CDK2 −5.7
19 19α-Hydroxygelsamydine 1 ER`720 EGFR −9.5
2 TYR`53/GLU`50 MAPK3 −9.7
5 Gelsedine 3 ARG`59/LYS`114 CCND1 −6.7
6 19 - Z- akuammidine 1 ARG`52 CCND1 − 6.6
23 Gelegamine B 4 ARG`870 PIK3CD −6.3
46 Tabersonine 1 LYS`131 MAPK3 −9.2
36 Koumine NA NA AR −9.0
1 SER`170 MAPK3 −7.9
37 Gelsemine 1 CYS`797 EGFR −8.2
  1. NA Not applicable
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