Table 4.

Deep analysis of the 4a binding affinities and interacting residues of human CD44, EGFR- Tyrosine kinase domain, 5-β-reductase (AKR1D1), and HER-2.

Complex	Binding Energy	Interacting Residues
EGFR-4a	−6.55 Kcal/mol	Leu694, Val702, Ala720, Lys721, Leu768, Met769, Gly772, Cys773, Arg817, Asn818, Leu820, Thr830, Asp831
EGFR-Doxo	−10.11 Kcal/mol	Leu694, Phe699, Ala719, Lys721, Glu738, Met742, Val762, Leu764, Thr766, Gln767, Leu768, Met769, Pro770, Gly772, Arg817, Asn818, Leu820, Thr830, Asp831, Phe832
CD44-4a	−6.65 Kcal/mol	Arg29, Phe34, Phe56, Asn120, Thr130, Ser131, Val132, Thr133, Asp134, Pro136, Ser158
CD44-Doxo	−5.83 Kcal/mol	Arg29, Asn57, Asn120, Ala121, Ser122, Ala123, Pro124, Asn128, Thr130, Ser131, Val132, Thr133, Asp134, Leu135, Pro136
AKR1D1-4a	−8.73 Kcal/mol	Gly24, Thr25, Tyr26, Ser27, Glu28, Tyr58, Lys87, Tyr219, Ser220, Pro221, Ser225, Tyr230, Ile271, Pro272, Gly273, Val309
AKR1D1-Doxo	−10.01 Kcal/mol	Gly24, Tyr26, Ile57, Tyr58, Lys87, Trp89, Val121, Glu120, Tyr132, Asn170, Gln193, Tyr219, Ser220, Pro221, Thr224, Trp230, Ile271, Lys273, Val309, Leu311, Met313, Trp314, Phe322
HER-2-4a	−7.27 Kcal/mol	Gly77, Ser78, Lue726, Gyl729, Val734, Ala751, Leu800, Met801, Gly804, Cys805, Asp808, Asp850, Leu852, Arg859, Thr862, Asp863
HER-2-Doxo	−8.94 Kcal/mol	Lys724, Val725, Leu726, Val734, Ala751, Thr798, Leu800, Met801, Pro802, Tyr803, Gly804, Cys805, Asp808, Arg849, Asn850, Leu852, Thr862