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. 2019 Mar 26;11(3):427. doi: 10.3390/cancers11030427

Table 1.

Free energy binding values and hydrogen bond lengths for the interaction of 2,4,6-THBA, phloroglucinol, 3,4-DHBA, 4-HBA and 3,4,5-THBA with CDK1, CDK2 and CDK4.

S.No Receptor Ligand Interacting Amino Acids Measurement (A°) No of H Bonds Energy Value (kCal/mol)
1. CDK1 2,4,6-THBA Arg123, Gly154, Arg151 2.5, 2.4, 2.0 3 −6.0
3,4,5-THBA Asp146 2.1 1 −6.1
Phloroglucinol Leu125, Arg123 2.4, 2.6 2 −4.9
3,4-DHBA Asp146 2.8 1 −6.3
4-HBA - - 0 −6.4
2 CDK2 2,4,6-THBA Leu83, Gln81, Lys33 2.2, 2.3, 2.4 3 −5.6
3,4,5-THBA Lys33 2.5 1 −5.8
Phloroglucinol Asp145, Lys33 2.2,2.4 2 −5.2
3,4-DHBA Leu83(2), Glu81 3.2, 3.1, 2.0 3 −5.8
4-HBA Lys33 2.9 1 −5.7
3. CDK4 2,4,6-THBA His158, Cys73 21, 2.8 2 −5.8
3,4,5-THBA Glu74, Cys73, Cys68 2.2, 2.8, 1.9 3 −5.8
Phloroglucinol Phe78, Glu74 2.1, 2.7 2 −5.0
3,4-DHBA Cys68, Glu75 2.5, 2.7 2 −5.7
4-HBA His158 3.2 1 −5.7