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Table 2 The descriptor analysis helped in the identification of the better ligand

From: Bioinformatics in crosslinking chemistry of collagen with selective cross linkers

  Coenzyme Q 10 Dopaquinone Embelin Embelin complex-1 Embelin complex-2 Idebenone 5-O-Methyl embelin Potassium embelate without K Vilangin
Molecular Physicochemical properties
Logp (Octanol-water partition coefficient) 10.509 -2.684 4.617 4.753 5.413 4.197 4.893 2.247 9.248
TPSA (Polar surface area) 52.61 97.464 74.598 172.374 227.469 72.838 63.604 77.427 149.196
No. of atoms(Number of nonhydrogen atoms) 63 14 21 44 50 24 22 21 43
M.wt (Molecular weight) 863.365 195.174 294.391 626.828 710.774 338.444 308.418 293.383 600.793
No. of ON (Number of hydrogen-bond acceptors [O and N atoms]) 4 5 4 10 16 5 4 4 8
No. of OHNH (Number of hydrogen-bond donors [OH and NH groups]) 0 3 2 8 2 1 1 1 4
No. of Violations (Number of Rule of 5 violations) 2 0 0 2 3 0 0 0 2
No. of rotb (Number of rotatable bonds) 31 3 10 25 27 12 11 10 22
Volume (Molecular volume) 937.819 166.513 295.208 617.365 651.349 338.282 312.736 292.466 594.584
Drug likeness
GPCR ligand -3.37 -0.21 -0.42 -0.49 -1.18 -0.22 -0.41 -0.14 -0.34
Ion channel modulator -4.35 0.05 -0.34 -1.39 -2.47 -0.33 -0.39 -0.08 -1.07
Kinase inhibitor -3.93 -0.84 -0.05 -0.88 -1.55 -0.21 -0.05 -0.16 -0.51
Nulcear receptor ligand -4.04 -0.58 -0.36 -0.73 -1.83 -0.17 -0.36 -0.07 -0.52