3D QSAR, pharmacophore and molecular docking studies of known inhibitors and designing of novel inhibitors for M18 aspartyl aminopeptidase of Plasmodium falciparum

Table 6 Top scoring of QN, CQ and 8 Amino-QN analogous screened using the selected pharmacophore hypothesis

IUPAC Name	G-Score (kcal/mol)	Align Score	Vector Score	Volume Score	Fitness	Predicted activity (pIC50)
(9S)-Cinchonan-9-ol	-4.18	0.8099	0.5259	0.4368	1.2878	5.521
(9S)-6′-Methoxycinchonan-9-ol	-5.47	1.0187	0.7020	0.2737	1.1268	5.85
N-(7-Chloro-4-quinolinyl)-N’-ethyl-1,4-butanediamine	-3.84	0.1101	0.9993	0.5	2.4075	5.98
1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-Chloroquine	-3.52	0.1053	0.9983	0.4755	2.3861	5.86
PrimaquineN⁴-(6-Méthoxy-8-quinoléinyl)-1,4-pentanediamine	-5.14	0.5014	0.9017	0.4005	1.8844	5.75
N⁴-{2,6-Diméthoxy-4-méthyl-5-[3-(trifluorométhyl)phénoxy]-8-quinoléinyl}-1,4-pentanediamine	-5.32	0.5274	0.9118	0.2755	1.7478	5.67

ISSN: 1472-6807