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

Table 3 A summary of the statistics QSAR models for activity against M. tuberculosis

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	70.50	69.25	67.25	Q²	81.25	79.13	78.16
R²	77.83	77.54	77.54	R²	87.69	87.08	87.08
F	12.3	12.1	12.1	F	24.9	23.6	23.6
s	0.260	0.261	0.261	s	0.160	0.164	0.164
Contributions (%)				Contributions (%)
nCrt	0.1678	--	--	MlogP	0.4824	0.4559	0.4559
nCq	--	0.3001	--	MV	0.0281	0.0283	0.0283
nCrq	--	--	0.3001	E_LUMO	0.1889	--	0.1877
nR = Cp	0.3635	0.3657	0.3657	Se	--	- 0.1144	- 0.1144
nArOH	1.0495	1.0570	1.0570	Qtot	- 0.0175	--	--
nRCO	– 1.1609	– 1.0026	– 1.0026	A	--	- 0.1877	--
Intercept	– 0.9395	– 0.9470	– 0.9470	Intercept	3.0240	2.2534	2.2534

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: nCrt number of ring tertiary C (sp³), nCq number of total quaternary C (sp³), nCrq number of ring quaternary C (sp3), nR = Cp number of terminal primary C (sp²), nArOH number of phenolic groups, nRCO number of ketone groups, E_LUMO Energy LUMO orbital, MlogP Moriguchi octanol-water partition coeff., MV Molar Volume, Se sum of atomic Sanderson electronegativities (scaled on Carbon atom), Qtot total absolute charge), A Electron Affinity

ISSN: 2662-7671