In silico and pharmacokinetic studies of glucomoringin from Moringa oleifera root for Alzheimer's disease like pathology

Figures & data

Figure 1. Docking assessment of glucomoringin with multiple targets of Alzheimer.

Table 1. Docking assessment of glucomoringin on Alzheimer.

Protein	PDB ID	Binding energy kcal/mol	Conventional hydrogen bonding interaction
COX-II	5IKR	-5.92	GLN149, GLU202, LYS114, ASN204, MET148, ASN108
IL1beta	1ITB	-6.77	GLN149, GLU202, LYS114, ASN204, MET148, ASN108
IL-6	1ALU	-3.29	GLN149, GLU202, LYS114, ASN204, MET148, ASN108
NF-κB	1NFK	-4.88	GLN149, GLU202, LYS114, ASN204, MET148, ASN108
TNF alpha	2AZ5	-4.68	GLN149, GLU202, LYS114, ASN204, MET148, ASN108
Catalase	1F4J	-4.89	GLN149, GLU202, LYS114, ASN204, MET148, ASN108
Glutamate	3IJ5	-4.46	GLN149, GLU202, LYS114, ASN204, MET148, ASN108
Glutathione	3E0U	-3.05	GLN149, GLU202, LYS114, ASN204, MET148, ASN108
NADPH	5EA2	-6.02	GLN149, GLU202, LYS114, ASN204, MET148, ASN108
SOD	6FN8	-2.23	GLN149, GLU202, LYS114, ASN204, MET148, ASN108

Table 2. Pharmacokinetic parameters of glucomoringin.

Property	Model name	Predicted value	Unit
Absorption	Water solubility	-2.398	Absorption
Absorption	Caco2 permeability	-0.726	Absorption
Absorption	Intestinal absorption (human)	4.094	Absorption
Absorption	Skin Permeability	-2.735	Absorption
Absorption	P-glycoprotein substrate	No	Absorption
Absorption	P-glycoprotein I inhibitor	No	Absorption
Absorption	P-glycoprotein II inhibitor	No	Absorption
Distribution	VDss (human)	-0.596	Distribution
Distribution	Fraction unbound (human)	0.671	Distribution
Distribution	BBB permeability	-1.391	Distribution
Distribution	CNS permeability	-4.061	Distribution
Metabolism	CYP2D6 substrate	No	Metabolism
Metabolism	CYP3A4 substrate	No	Metabolism
Metabolism	CYP1A2 inhibitior	No	Metabolism
Metabolism	CYP2C19 inhibitior	No	Metabolism
Metabolism	CYP2C9 inhibitior	No	Metabolism
Metabolism	CYP2D6 inhibitior	No	Metabolism
Metabolism	CYP3A4 inhibitior	No	Metabolism
Excretion	Total Clearance	0.358	Excretion
Excretion	Renal OCT2 substrate	No	Excretion
Toxicity	AMES toxicity	No	Toxicity
Toxicity	Max. tolerated dose (human)	1.194	Toxicity
Toxicity	hERG I inhibitor	No	Toxicity
Toxicity	hERG II inhibitor	No	Toxicity
Toxicity	Oral Rat Acute Toxicity (LD50)	2.382	Toxicity
Toxicity	Oral Rat Chronic Toxicity (LOAEL)	3.764	Toxicity
Toxicity	Hepatotoxicity	Yes	Toxicity
Toxicity	Skin Sensitisation	No	Toxicity
Toxicity	T.Pyriformis toxicity	0.285	Toxicity
Toxicity	Minnow toxicity	4.648	Toxicity

Table 3. glucomoringin profile.

Physiochemical parameters
Molecule	glucomoringin
Canonical SMILES	OCC1OC(SC(=NOS(=O)(=O)[O-])Cc2ccc(cc2)OC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O.[K+]
Formula	C20H28KNO14S2
MW	609.66
Heavy atoms	38
Aromatic heavy atoms	6
Fraction Csp3	0.65
Rotatable bonds	9
H-bond acceptors	15
H-bond donors	7
MR	122.7
TPSA	281.77
Lipophilicity
iLOGP	-7.71
XLOGP3	-1.88
WLOGP	-2.16
MLOGP	-3.27
Silicos-IT Log P	-3.65
Consensus Log P	-3.73
Water solubility
ESOL Log S	-1.96
ESOL Solubility (mg/ml)	6.71E+00
ESOL Solubility (mol/l)	1.10E-02
ESOL Class	Very soluble
Ali Log S	-3.52
Ali Solubility (mg/ml)	1.85E-01
Ali Solubility (mol/l)	3.04E-04
Ali Class	Soluble
Silicos-IT LogSw	1.71
Silicos-IT Solubility (mg/ml)	3.11E+04
Silicos-IT Solubility (mol/l)	5.11E+01
Silicos-IT class	Soluble