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. 2021 Dec 25;20(1):29. doi: 10.3390/md20010029

Table 2.

Molecular docking results of JQT and 12 selected ligands from the library of marine natural products.

Molecules 2D Structure Binding Affinity (kcal/mol) Formula
37080 graphic file with name marinedrugs-20-00029-i001.jpg −6.5 C22H23N5O6
51320 graphic file with name marinedrugs-20-00029-i002.jpg −6.3 C35H44N2O8
37113 graphic file with name marinedrugs-20-00029-i003.jpg −6.2 C24H34N2O9
38010 graphic file with name marinedrugs-20-00029-i004.jpg −5.7 C22H25Br4N10O8S
41160 graphic file with name marinedrugs-20-00029-i005.jpg −5.2 C18H29NO3
32979 graphic file with name marinedrugs-20-00029-i006.jpg −5.1 C22H35NO6S
35432 graphic file with name marinedrugs-20-00029-i007.jpg −4.7 C16H24Br2N6O5S
21793 graphic file with name marinedrugs-20-00029-i008.jpg −4.6 C23H34N2O4S2
23671 graphic file with name marinedrugs-20-00029-i009.jpg −4.6 C13H16Br2N6O5S
41159 graphic file with name marinedrugs-20-00029-i010.jpg −4.5 C16H31NO3
35433 graphic file with name marinedrugs-20-00029-i011.jpg −4.4 C16H24Br2N6O5S
50094 graphic file with name marinedrugs-20-00029-i012.jpg −3.9 C47H63N11O16
JQT graphic file with name marinedrugs-20-00029-i013.jpg −6.2 C36H33ClN2O7