Table 3.
ADMET and QSAR properties of designed molecules.
| Ligand properties | Conduritol A analogue | Conduritol B tetraacetate analogue | Conduritol C epoxide analogue | Conduritol D analogue |
|---|---|---|---|---|
| IUPAC name | 3-Phenylcyclohex-5-ene-1,2,4-triol | Cyclohex-5-ene-1,2,3,4-tetrayl tetracarbonobromidate | 5-Nitro-7-oxabicyclo[4.1.0]heptane-2,3,4-triol | (5S,6S)-5,6-Dihydroxycyclohex-3-ene-1,2-dione |
|
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| Docking energy | −8.1 kcal/mol | −7.8 kcal/mol | −7.5 kcal/mol | −8.0 kcal/mol |
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| Molecular weight | 206.24 | 573.77 | 191.14 | 142.11 |
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| Number of hydrogen bond donors | 3 | 2 | 3 | 2 |
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| Number of hydrogen bond acceptors | 3 | 8 | 7 | 4 |
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| Solubility | −1.96 | −5.87 | −3.69 | −0.43 |
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| TPSA | 60.69 | 105.2 | 131.28 | 74.6 |
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| Number of rotatable bonds | 1 | 8 | 1 | 1 |
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| Oral bioavailability | More than 70% | 30%–70% | 30%–70% | More than 70% |
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| Absorption rate (Ka) min−1 | 0.022 | 0.054 | 0.0011 | 0.005 |
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| Volume of distribution (V d) (L/kg) | 1.28 | 1.47 | 0.36 | 0.65 |
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| Violation | 0 | 0 | 0 | 0 |
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| Toxicity | No | No | No | No |
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| Drug likeness | −1.01 | −2.36 | −2.29 | −2.97 |
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| Binding residues of 3LOH_E | Val 377, Asn 407, Arg 409, Lys 433, Cys 435, Glu 438, Ala 466, Ser 467, Glu 471, leu 472, Gln 513, Lys 567, and Lys 582 | Val 377, Arg 409, Trp 414, Lys 433, Cys 435, Ser 437, Glu 438, Lys 441, His 440, Ala 466, Cys 468, Asn 470, and Gln 513, Tyr 579 | Val 377, Asn 407, Arg 409, Lys 433, Cys 435, Glu 438, Ala 466, ser 467, Glu 471, leu 472, Gln 513, Lys 567, and Lys 582 | Val 377, Asn 407, Arg 409, Lys 433, Cys 435, Glu 438, Lys 441, Gly 463, Ala 466, ser 467, Glu 471, leu 472, Pro 511, Gln 513, Asn 514, Lys 567, and Lys 582 |