Table 8 Type of interactions and binding free energies (B.F.E; Kcal/mol) of synthesized compounds (5a-5j) against CA-II, DKK-1 andLRP6.
5aCodes | Interaction type | Amino acid residues | B.F.ECA-II | Amino acid residues | B.F.EDKK1 | Amino acid residues | B.F.E LRP6 |
|---|---|---|---|---|---|---|---|
5a | Hydrogen Bonding | Asp70, Arg56 | -8.1 | Lys222 | -7.6 | Ile1105, Leu1019, Asp1190, Ile970 | -8.8 |
Hydrophobic interactions | Val90, Phe129, Asp71 | Phe234, Arg236 | Ala1106, Asp1018, Ala969, Arg968 | ||||
5b | Hydrogen bonding | Asp70 | -8.1 | Cys201, Ser192, Gln235, Arg236 | -7.0 | Ile1105, Asp1018, Asp1190, Ile970 | -9.0 |
Hydrophobic interactions | Arg56, Val90, Phe129, Asp71 | Cys200, His229, His223, Cys245 | Tyr1017, Ala1106, Ala969, Arg968, Val1148 | ||||
5c | Hydrogen bonding | Thr198, Thr197, His93, Asn66, Ser1 | -8.0 | Ser192, Cys201, Gln235, Arg236 | -6.9 | Thr934, Asp950, Asp779, Val741, Leu922 | -8.3 |
Hydrophobic interactions | Val59, His63, His2, Trp4, His95 | Cys200, Tyr238, His229, His223, Lys222, Cys245 | Val948, Leu905, Leu742 | ||||
5d | Hydrogen bonding | Thr198, Thr197, His93, Asn66, Ser1 | -8.9 | His261, Arg259, Arg224, Glu232 | -9.7 | Thr933, Thr934, Ser954, His919, Gln740 | -10.2 |
Hydrophobic interactions | His95, His2, Val59 | Phe234, Arg236 | Val948, Asp950 | ||||
5e | Hydrogen bonding | Arg56 | -8.0 | Lys222, Cys220 | -7.3 | Ile1105, Asp1018, Asp1190, Ile970 | -8.6 |
Hydrophobic interactions | Val90, Asp71 | Arg236, Phe234 | Ala1106, Val1148, Ala969, Arg968, Ser1189 | ||||
5f | Hydrogen bonding | Gln91, Pro199, Ser1, Gly169 | -7.8 | Glu241, Gly240, Leu243, Tyr238, Thr221, His223 | -7.0 | Cys916, Gln740, Gln952, Leu742, Arg783 | -7.7 |
Hydrophobic interactions | His63, His93, Leu193, Lys168, Trp4 | His229, Lys222 | Trp744, Lys745 | ||||
5g | Hydrogen bonding | Thr198, Thr197, His93, Asn66, Ser1 | -8.1 | Glu232, Arg223, Arg236, Lys222 | -7.0 | Ile1105, Asp1018, Asp1190, Ile970 | -8.9 |
Hydrophobic interactions | His2, His95 | Ala1106, Ala969, Asp1018, Asp1190 | |||||
5h | Hydrogen bonding | Arg56 | -8.0 | Arg236, Lys222 | -6.9 | Leu742, Gln740, Cys916 | -8.0 |
Hydrophobic interactions | Asp70, Trp69, Asp71, Asp128, Phe129 | His204, Phe234, Ser228, His223, Arg224, Cys220 | Arg783, Gly780, Gln952, Asp779, Gly915 | ||||
5i | Hydrogen bonding | Arg56 | -7.8 | Gly240, Leu243, His223, Thr221, Tyr238 | -6.8 | Asp1018, Tyr1017, Lys941 | -8.2 |
Hydrophobic interactions | Asp71, Phe129, Val90 | Lys222 | Ala969, Arg968 | ||||
5j | Hydrogen bonding | Thr198, Thr197, His93, Gln91 | -8.0 | Glu232, Arg236, Lys222, His223 | -7.1 | Lys1162, Arg968, Leu1107 | -8.0 |
Hydrophobic interactions | Glu68, Val59, His95 | Arg224, Phe234 | Ala969, Ala1061, Asp1018, Ile1105, Val1148 |
