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

Madanagopal, Premnath; Ramprabhu, Nagarjun; Jagadeesan, Rahul

doi:10.1186/s42269-022-00704-4

Bulletin of the National Research Centre

Table 9 Bioactivity prediction report of filtered top compounds

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

S. no	Ligands	Target	Passonline	Molinspiration
S. no	Ligands	Target	biology activity (Pa > 0.7)	GPCR ligand	Ion channel modulator	Kinase inhibitor	Nuclear receptor ligand	Protease inhibitor	Enzyme inhibitor
1	12,28-Oxamanzamine A	CotH3, Lanosterol 14 alpha-demethylase, Mucoricin	Antineoplastic alkaloid	0.38	− 0.09	0.36	− 0.04	0.17	0.07
2	Haliclonacyclamine B	CotH3	Cognition disorders treatment, Antipsychotic,	0.24	0.16	− 0.01	0.06	0.15	0.11
3	Vialinin B	CotH3	Histidine kinase inhibitor, Chlordecone reductase inhibitor, HIF1A expression inhibitor	0.03	− 0.48	− 0.25	0.08	0.03	− 0.1
4	Olorofim	CotH3	Nil	0.109	0.218	0.227	− 0.269	− 0.26	− 0.006
5	Deoxytopsentin	CotH3	Antineoplastic alkaloid	0.468	0.119	0.635	0.013	− 0.2	0.418
6	Pramiconazole	Lanosterol 14 alpha-demethylase	Antifungal	− 0.2	− 1.06	− 0.74	− 1.01	− 0.15	− 0.69
7	Fascioquinol D	Lanosterol 14 alpha-demethylase	Oxidoreductase inhibitor, Chemopreventive, Antineoplastic	0.21	0.25	− 0.15	0.59	0.08	0.37
8	Saperconazole	Lanosterol 14 alpha-demethylase	Lanosterol 14 alpha demethylase inhibitor, Antifungal, CYP51 inhibitor	− 0.41	− 1.5	− 1.24	− 1.27	− 0.61	− 0.96
9	Fascioquinol C	Lanosterol 14 alpha-demethylase	Oxidoreductase inhibitor, Phosphatase inhibitor, Hypolipemic	0.05	0.2	− 0.32	0.49	− 0.12	0.3
10	Parsiguine	Mucoricin	Antineoplastic (lung cancer), Antieczematic atopic, Sugar-phosphatase inhibitor, Glycosylphosphatidylinositol phospholipase D inhibitor	− 3.75	− 3.83	− 3.83	− 3.84	− 3.69	− 3.79
11	Halicyclamine A	Mucoricin	Analgesic, non-opioid, Cognition disorders treatment	0.35	0.33	0.04	0.08	0.15	0.21
12	Tetrahydrohaliclonacyclamine A	Mucoricin	Antipsychotic, Cognition disorders treatment, Cardiovascular analeptic	0.2	0.15	− 0.01	0.03	0.15	0.06
13	Hesperidin	Mucoricin	Free radical scavenger, Beta glucuronidase inhibitor, Alpha glucosidase inhibitor, UDP-glucuronosyltransferase substrate	− 0.01	− 0.59	− 0.36	− 0.2	0	0.06

Back to article page