2D, 3D-QSAR and docking studies of 1,2,3-thiadiazole thioacetanilides analogues as potent HIV-1 non-nucleoside reverse transcriptase inhibitors

Organic and Medicinal Chemistry Letters

Table 1 Molecular structures of compounds and their NNRT inhibitory activity

ID	R ¹	R ²	X	Y	EC ₅₀(μM)	pEC ₅₀
7a1	H	H	Cl	H	26.11	4.58
7a4	H	H	Br	H	22.42	4.64
7a5^a	H	H	Br	CH₃	13.73	4.86
7a6^a	H	H	Br	CO₂C₂H₅	5.21	5.28
7a7	H	H	Br	CO₂CH₃	5.1	5.29
7b1^a	H	OMe	Cl	H	2.63	5.58
7b2	H	OMe	NO₂	H	0.99	6
7b4^a	H	OMe	Br	H	3.19	5.49
7b5^a	H	OMe	Br	CH₃	5.06	5.29
7b6	H	OMe	Br	CO₂C₂H₅	3.01	5.52
7b7^a	H	OMe	Br	CO₂CH₃	2	5.69
7c1	F	F	Cl	H	1.23	5.91
7c2	F	F	NO₂	H	4.14	5.38
7c3^a	F	F	F	H	5.45	5.26
7c4	F	F	Br	H	2.26	5.64
7c5^a	F	F	Br	CH₃	1.45	5.83
7d1^a	Cl	Cl	Cl	H	0.12	6.92
7d2	Cl	Cl	NO₂	H	0.06	7.22
7d3	Cl	Cl	F	H	0.14	6.86
7d4	Cl	Cl	Br	H	0.15	6.82
7d5^a	Cl	Cl	Br	CH₃	0.2	6.69
7d6	Cl	Cl	Br	CO₂C₂H₅	0.1	7