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International Journal of Phytomedicine and Phytotherapy

Table 1 Single and multiple ligand docking analysis

From: In silico and in vitro analysis reveal multi-target anti-hyperglycaemic properties of gedunin, a limonoid from neem (Azadirachta indica)

No. Complex H-bond amino acids Free Energy Of Binding
(kcal/mol)
Ki
(μM)
1. HPA + amylose Gln63, His201, Arg195, Asp197,
His299, His305, Ile235
−5.31 23.55
2. HPA + acarbose His101, Arg195, His201, Val234, Ile235, His299, His305, Ala307 −5.38 113.73
3. HPA + gedunin Gln63, His101, His201 7.66 2.42
4. HPA + amylose+acarbose Gln63, Ala106, Thr163, Arg195, Lys200, His201, His299, His305 −5.40 110.8
5. HPA + amylose+gedunin Gln63, His101, His201 −8.12 1.12
6. HSA + amylose Gln63, Tyr151, Arg195, Lys200, His201 −5.89 47.98
7. HSA + acarbose Trp59, Gln63, Gly104, Ala106, Ser163, His201, His299, His305 −5.68 68.84
8. HSA + gedunin Gln63, His101, His201 −6.36 21.91
9. HSA + amylose+acarbose Trp58, Trp59, Tyr151, Arg195, Lys200, His201, Leu237, Gly306, Lys352 −5.90 47.19
10 HSA + amylose+gedunin Glu63, His101, Arg195 −7.29 4.51