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©The Author(s) 2022.
World J Clin Cases. Nov 6, 2022; 10(31): 11299-11312
Published online Nov 6, 2022. doi: 10.12998/wjcc.v10.i31.11299
Published online Nov 6, 2022. doi: 10.12998/wjcc.v10.i31.11299
Table 3 The binding energy and binding sites of the selected traditional Chinese medicine monomers with ribonucleotide reductase M2
Names | Binding energy | Hydrogen bond site | Hydrophobic bond site |
Berberine | -7.3 kcal/mol | Ser263 (A) | Glu260(A), Arg264(A), Tyr323(A), Arg330(A), Gly233(A), Val327(A), Ser237(A), and Gly267(A) |
Ursolic acid | -8.6 kcal/mol | - | Arg264(A), Gly267(A), Cys270(A), Gly233(A), Arg330(A), Val327(A), Ser263(A), Phe244(A), Phe349(A), and Met350(A) |
Gambogic acid | -8.6 kcal/mol | Arg330(A) and Tyr323(A) | Gly267(A), Leu268(A), Ser100(A), Lys96(A), Arg264(A), Met350(A), and Ser263(A) |
Cinobufagin | -7.6 kcal/mol | Asp271 (A) and Arg330 (A) | Glu334 (A), Leu331 (A), Cys270 (A), Gly267 (A), Glu266 (A), Ser263 (A), Phe244 (A), and Met350 (A) |
Quercetin | -7.4 kcal/mol | Arg330 (A) and Tyr323 (A) | Met350 (A), Arg264 (A), Glu260 (A), Phe244 (A), Ser263 (A), Glu232 (A), Gly233 (A), Phe240 (A) and Val327 (A) |
Daphnetin | -6.7 kcal/mol | Tyr323 (A) and Arg330 (A) | Val327 (A), Ser263 (A), Phe240 (A), Met350 (A), Gly267 (A), Gly233 (A), and Gys270 (A) |
Osalmide | -6.8 kcal/mol | - | Phe244 (A), Arg264 (A), Tyr323 (A), Phe240 (A), Ser237 (A), Met350 (A), Gly233 (A), and Ser263 (A) |
- Citation: Qin YY, Feng S, Zhang XD, Peng B. Screening of traditional Chinese medicine monomers as ribonucleotide reductase M2 inhibitors for tumor treatment. World J Clin Cases 2022; 10(31): 11299-11312
- URL: https://www.wjgnet.com/2307-8960/full/v10/i31/11299.htm
- DOI: https://dx.doi.org/10.12998/wjcc.v10.i31.11299