Pharmacophore Modeling and Docking Studies on Some Nonpeptide-Based Caspase-3 Inhibitors

Table 1

Caspase-3 inhibitors (Series I) with the observed and the predicted biological activities.

Compound	R1	R2	IC50 (M)	pIC50 observed	pIC50 predicted
6b	F	H	0.0000628	4.20204	4.31
6c	Br	H	0.0000371	4.430626	4.76
6d		H	2.1𝐸−07	6.677781	6.34
6e	H	CH3	6.36𝐸−06	5.196543	4.72
6f*	Br	CH3	1.58𝐸−06	5.801343	5.28
6g*		CH3	4.4𝐸−08	7.356547	6.91
6h	H	CH2CO2CH3	4.65𝐸−06	5.332547	5.35
6i*	F	CH2CO2CH3	0.0000025	5.60206	5.45
6j	Br	CH2CO2CH3	4.6𝐸−07	6.337242	5.90
6k		CH2CO2CH3	1.6𝐸−08	7.79588	7.48
6l	H	CH2CH2CO2CH3	0.0000233	4.632644	4.63
6m*	F	CH2CH2CO2CH3	0.0000055	5.259637	5.48
6n	Br	CH2CH2CO2CH3	1.08𝐸−06	5.966576	5.94
6o		CH2CH2CO2CH3	3.7𝐸−08	7.431798	7.66
6p	H		8.11𝐸−06	5.090979	5.33
6q*	Br		2.54𝐸−06	5.595166	5.89
6r			1.5𝐸−08	7.823909	7.46
6t	Br		3.6𝐸−07	6.443697	6.71
6u*	SO3H		9𝐸−08	7.045757	7.16
6z			1.6𝐸−08	7.79588	8.01
8a*			3.3𝐸−08	7.48148	7.12
8b			2𝐸−08	7.69897	7.72
8c			2.1𝐸−08	7.677781	7.90
8d			2.3𝐸−08	7.638272	7.54
8e			5.5𝐸−08	7.259637	7.01
8f			4𝐸−09	8.39794	8.37

∗Compounds involved in the test set.