In silico prediction and structure-based multitargeted molecular docking analysis of selected bioactive compounds against mucormycosis

Bulletin of the National Research Centre

Table 7 ADME analysis of top ligands docked against our 3 target proteins

S.no	Compounds	SwissADME
		Lipophilicity	Water Solubility	Pharmacokinetics	Druglikeness			Medicinal Chemistry
		Consensus Log Po/w	Class	GI absorption	Lipinski violations	Veber violations	Muegge violations	Bioavailability Score
1	12,28-Oxamanzamine A	5.3	Poorly soluble	High	2	0	2	0.17
2	Parsiguine	0.74	Soluble	Low	2	1	3	0.17
3	Haliclonacyclamine B	6.58	Moderately soluble	Low	1	0	1	0.55
4	Vialinin B	5.08	Insoluble	Low	1	1	1	0.55
5	6-Deoxymanzamine X	4.7	Poorly soluble	High	1	0	2	0.55
6	Natamycin	− 0.49	Soluble	Low	3	1	4	0.17
7	Olorofim	3.45	Poorly soluble	High	0	0	0	0.55
8	Deoxytopsentin	3.24	Poorly soluble	High	0	0	0	0.55
9	Manzamine E	4.42	Poorly soluble	High	1	0	1	0.55
10	Fascioquinol A	5.33	Poorly soluble	Low	1	0	1	0.56
11	Pramiconazole	4.06	Poorly soluble	High	2	0	1	0.17
12	Fascioquinol D	5.99	Poorly soluble	Low	1	0	1	0.55
13	Saperconazole	4.28	Poorly soluble	High	2	1	1	0.17
14	Nakadomarin A	4.16	Moderately soluble	High	0	0	0	0.55
15	Plakinamine A	5.99	Poorly soluble	High	1	0	1	0.55
16	Fascioquinol C	6.02	Poorly soluble	Low	1	0	1	0.55
17	Hesperidin	− 0.72	Soluble	Low	3	1	4	0.17
18	Epoxyazadiradione	3.93	Poorly soluble	High	0	0	0	0.55
19	Manzamine A	4.98	Poorly soluble	High	2	0	2	0.17
20	Halicyclamine A	6.13	Moderately soluble	Low	1	0	1	0.55
21	Tetrahydrohaliclonacyclamine A	7.26	Poorly soluble	Low	1	0	1	0.55
22	Phaeosphenone	1.31	Moderately soluble	Low	2	1	2	0.17
23	Goniodomin A	3.29	Soluble	Low	2	1	3	0.17
24	Stelletin A	5.97	Poorly soluble	High	1	0	1	0.55