Quantitative structure-activity relationship of molecules constituent of different essential oils with antimycobacterial activity against Mycobacterium tuberculosis and Mycobacterium bovis

Table 4 A summary of the statistics of the QSAR models for activity against M. bovis

Parameter	Structure-activity relationship			Parameter	Property-Activity Relationship
Parameter	Model 2	Model 3	Model 4	Parameter	Model 2	Model 3	Model 4
n	25	25	25	n	25	25	25
Q²	76.94	75.12	72.31	Q²	70.25	70.64	69.51
R²	79.89	79.10	77.06	R²	76.89	74.43	72.54
F	12.7	12.3	10.9	F	10.0	8.7	7.9
s	0.198	0.201	0.210	s	0.209	0.219	0.227
Contributions (%)				Contributions (%)
nCp	- 0.1381	--	- 0.0921	UNIP	0.1095	0.1052	0.0609
nCconj	0.0893	0.0557	0.0611	Hy	- 1.3558	- 1.3505	- 0.9442
nArOH	1.3088	1.0765	0.9820	AlogP	0.4974	--	--
nOH	0.6965	--	--	AlogP²	--	0.0831	--
nR = Ct	--	0.0968	--	E_HOMO	--	--	- 0.2230
HAcc	--	0.3346	0.2500	m	- 0.2835	- 0.2653	- 0.1215
Intercept	- 1.2011	- 1.7189	- 1.5389	Intercept	0.0065	0.6590	2.3500

n Number of systems evaluated, Q² The square of the coefficient of cross-validation, R² The square of the correlation coefficient, s standard deviation, F Fisher statistic
Physicochemical, structural, topological and constitutional descriptors: nCp Number of terminal primary C (sp³), nCconj Number of non-aromatic conjugated C (sp²), nArOH Number of fenólico groups, nOH Number of hydroxyl groups, nR = Ct Number of aliphatic tertiary C(sp²), HAcc Number of acceptor atoms for H-bonds (N,O,F), UNIP Unipolarity, AlogP Ghose-Crippen octanol-water partition coeff., AlogP² Squared Ghose-Crippen octanol-water partition coeff., E_HOMO Energy of the HOMO orbital, m Dipole moment

ISSN: 2662-7671