Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

Journal of Genetic Engineering and Biotechnology

Table 6 Physicochemical properties and pharmacokinetics prediction of all the six ligands of the study by SwissADME

	Ligands
	Moscatilin	Resveratrol	Mitomycin-C	Colchicine	Paclitaxel	Shikonin
Physicochemical properties
Number of H-bond donors	2	3	4	6	15	3
Number of H-bond acceptors	5	3	3	1	4	3
Number of rotatable bonds	6	2	6	6	14	5
Molar refractivity	84.22	67.88	86.95	109.36	218.96	77.82
TPSA	68.15 Å²	60.69 Å²	146.89 Å²	83.09 Å²	221.29 Å²	94.83 Å²
Pharmacokinetics
GI absorption	High	High	Low	High	Low	High
Log K_P (skin permeation) in cm/s	− 6.03	− 5.47	− 8.62	− 8.01	− 8.91	− 5.96
Druglikeness
Lipinski	Yes	Yes	Yes	Yes	No	Yes
Ghose	Yes	Yes	No	Yes	No	Yes
Veber	Yes	Yes	No	Yes	No	Yes
Egan	Yes	Yes	No	Yes	No	Yes
Muegge	Yes	Yes	Yes	Yes	No	Yes
Bioavailability score	0.55	0.55	0.55	0.55	0.17	0.55
Medicinal Chemistry
PAINS	0 alert	0 alert	1 alert	0 alert	0 alert	2 alerts
Brenk	0 alert	1 alert	2 alerts	0 alert	2 alerts	2 alerts
Leadlikeliness	Yes	No	Yes	No	No	Yes
Synthetic accessibility	2.23	2.02	4.80	3.87	8.34	3.55

H-bond hydrogen bond, TPSA topological polar surface Area, GI gastrointestinal, K_p permeability coefficient, PAINS pan-assay interference compounds