In-silico combinatorial design and pharmacophore modeling of potent antimalarial 4-anilinoquinolines utilizing QSAR and computed descriptors

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Table 7 Comparative pharmacophoric 3D features for AQ (lead) and top 16 predicted active congeners

Compound ID	Pharmacophoric 3D features predicted by our models
Compound ID	Quinoline	N1	4-amino	4-anilino benzene	R₇	R′₃	R′₄	R′₅
AQ (Lead)	H; AR	HBA	HBD	AR	H	PI; H	HBA; HBD	-
659	H; AR	HBA	HBD	AR	H; HBA	PI	HBA;HBD	PI
649	H; AR	HBA	HBD	AR	H; HBA	PI	HBD	PI
289	H; AR	HBA	HBD	AR	H	PI	HBD	PI
299	H; AR	HBA	HBD	AR	H	PI	HBA;HBD	PI
1029	H; AR	HBA	HBD	AR	H	PI	HBA;HBD	PI
1009	H; AR	HBA	HBD	AR	H	PI	HBD	PI
1019	H; AR	HBA	HBD	AR	H	PI	HBA;HBD	PI
403	H; AR	HBA	HBD	AR	H; HBA	PI	HBD	PI
454	H; AR	HBA	HBD	AR	H; HBA	PI; H; H	HBA;HBD	PI; H; H
413	H; AR	HBA	HBD	AR	H; HBA	PI	HBA;HBD	PI
464	H; AR	HBA	HBD	AR	H; HBA	PI; H; H	HBA;HBD	PI; H; H
444	H; AR	HBA	HBD	AR	H; HBA	PI; H; H	HBD	PI; H; H
340	H; AR	HBA	HBD	AR	H	AR; H; H	HBA;HBD	AR; H; H
597	H; AR	HBA	HBD	AR	H; HBA	PI; H; H	HBA; H; AR	PI; H; H
577	H; AR	HBA	HBD	AR	H; HBA	PI; H; H	HBA;HBD	PI; H; H
43	H; AR	HBA	HBD	AR	H	PI	HBD	PI

H hydrophobicity, AR aromaticity, HBD hydrogen bond donor, HBA hydrogen bond acceptor, PI positive ionization