International Journal of Medicinal Chemistry

Research Article

Estimation of Anti-HIV Activity of HEPT Analogues Using MLR, ANN, and SVM Techniques

Table 1

Structural details of the compounds with their anti-HIV activity (log1/) values used in the present study.




Comp. No	R₁	R₂	R₃	X	Obs. log 1/	Est. log 1/ (MLR)	Residual (MLR)

1	2-Me	Me	CH₂OCH₂CH₂OH	O	4.150	4.685	−0.535
2	2-NO₂	Me	CH₂OCH₂CH₂OH	O	3.850	4.495	−0.645
3	2-OMe	Me	CH₂OCH₂CH₂OH	O	4.720	4.831	−0.111
4	3-Me	Me	CH₂OCH₂CH₂OH	O	5.590	5.520	0.070
5	3-Et	Me	CH₂OCH₂CH₂OH	O	5.570	5.612	−0.042
6	3-t-Bu	Me	CH₂OCH₂CH₂OH	O	4.920	4.891	0.029
7	3-CF₃	Me	CH₂OCH₂CH₂OH	O	4.350	5.011	−0.661
8	3-F	Me	CH₂OCH₂CH₂OH	O	5.480	5.132	0.348
9	3-Cl	Me	CH₂OCH₂CH₂OH	O	4.890	5.544	−0.654
10	3-Br	Me	CH₂OCH₂CH₂OH	O	5.240	4.821	0.419
11	3-I	Me	CH₂OCH₂CH₂OH	O	5.000	5.037	−0.037
12	3-NO₂	Me	CH₂OCH₂CH₂OH	O	4.470	3.976	0.494
13	3-OH	Me	CH₂OCH₂CH₂OH	O	4.090	4.882	−0.792
14	3-OMe	Me	CH₂OCH₂CH₂OH	O	4.660	4.507	0.153
15	3,5-Me₂	Me	CH₂OCH₂CH₂OH	O	6.590	6.792	−0.202
16	3,5-Cl₂	Me	CH₂OCH₂CH₂OH	O	5.890	5.372	0.518
18	3-COOMe	Me	CH₂OCH₂CH₂OH	O	5.100	4.033	1.067
19	3-COMe	Me	CH₂OCH₂CH₂OH	O	5.140	4.296	0.844
20	3-CN	Me	CH₂OCH₂CH₂OH	O	5.000	4.952	0.048
21	H	CH₂CH=CH₂	CH₂OCH₂CH₂OH	O	5.600	5.849	−0.249
22	H	Et	CH₂OCH₂CH₂OH	S	6.960	6.793	0.167
24	H	i-Pr	CH₂OCH₂CH₂OH	S	7.230	7.380	−0.150
25	3,5-Me₂	Et	CH₂OCH₂CH₂OH	S	8.110	7.691	0.419
27	3,5-Cl₂	Et	CH₂OCH₂CH₂OH	S	7.370	6.996	0.374
28	H	Et	CH₂OCH₂CH₂OH	O	6.920	6.595	0.325
30	H	i-Pr	CH₂OCH₂CH₂OH	O	7.200	7.982	−0.782
31	3,5-Me₂	Et	CH₂OCH₂CH₂OH	O	7.890	7.794	0.096
32	3,5-Me₂	i-Pr	CH₂OCH₂CH₂OH	O	8.570	8.727	−0.157
33	3,5-Cl₂	Et	CH₂OCH₂CH₂OH	O	7.850	6.822	1.028
35	H	Me	CH₂OCH₂CH₂OH	O	5.150	5.015	0.135
36	H	Me	CH₂OCH₂CH₂OH	S	6.010	5.218	0.792
37	H	I	CH₂OCH₂CH₂OH	O	5.440	5.443	−0.003
41	H	CH=CPh₂	CH₂OCH₂CH₂OH	O	6.070	6.118	−0.048
42	H	Me	CH₂OCH₂CH₂OMe	O	5.060	5.329	−0.269
44	H	Me	CH₂OCH₂CH₂OCOPh	O	5.120	5.058	0.062
45	H	Me	CH₂OCH₂Me	O	6.480	5.020	1.460
46	H	Me	CH₂OCH₂CH₂Cl	O	5.820	5.247	0.573
47	H	Me	CH₂OCH₂CH₂N₃	O	5.240	5.397	−0.157
48	H	Me	CH₂OCH₂CH₂F	O	5.960	4.919	1.041
49	H	Me	CH₂OCH₂CH₂Me	O	5.480	5.522	−0.042
50	H	Me	CH₂OCH₂Ph	O	7.060	6.175	0.885
52	H	Et	CH₂OCH₂Me	S	7.580	7.221	0.359
53	3,5-Me₂	Et	CH₂OCH₂Me	O	8.240	8.030	0.210
54	3,5-Me₂	Et	CH₂OCH₂Me	S	8.300	8.293	0.007
56	3,5-Me₂	Et	CH₂OCH₂Ph	O	8.550	8.856	−0.306
59	H	i-Pr	CH₂OCH₂Me	O	7.990	7.623	0.367
60	H	i-Pr	CH₂OCH₂Ph	O	8.510	8.549	−0.039
61	H	i-Pr	CH₂OCH₂Me	S	7.890	7.718	0.172
62	H	i-Pr	CH₂OCH₂Ph	S	8.140	8.479	−0.339
63	H	Me	CH₂OMe	O	5.680	5.341	0.339
64	H	Me	CH₂OBu	O	5.330	5.405	−0.075
65	H	Me	Et	O	5.660	6.443	−0.783
66	H	Me	Bu	O	5.920	6.171	−0.251
67	3,5-Cl₂	Et	CH₂OCH₂Me	S	7.890	6.913	0.977
68	H	Et	CH₂O–i-Pr	S	6.660	6.841	−0.181
69	H	Et	CH₂O–c-Hex	S	5.790	6.395	−0.605
70	H	Et	CH₂OCH₂–c-Hex	S	6.450	7.042	−0.592
71	H	Et	CH₂OCH₂C₆H₄(4-Me)	S	7.110	7.152	−0.042
72	H	Et	CH₂OCH₂C₆H₄(4-Cl)	S	7.920	7.182	0.738
73	H	Et	CH₂OCH₂CH₂Ph	S	7.040	6.522	0.518
75	H	Et	CH₂O–i-Pr	O	6.470	6.478	−0.008
76	H	Et	CH₂O–c-Hex	O	5.400	6.208	−0.808
77	H	Et	CH₂OCH₂–c-Hex	O	6.350	7.016	−0.666
78	H	Et	CH₂OCH₂CH₂Ph	O	7.020	6.354	0.666
79	H	c-Pr	CH₂OCH₂Me	S	7.020	7.115	−0.095
80	H	c-Pr	CH₂OCH₂Me	O	7.000	6.865	0.135
84	4-F	Me	CH₂OCH₂CH₂OH	O	3.600	4.192	−0.592
85	4-Cl	Me	CH₂OCH₂CH₂OH	O	3.600	4.002	−0.402
88	4-OH	Me	CH₂OCH₂CH₂OH	O	3.560	3.526	0.034
92	3-CONH₂	Me	CH₂OCH₂CH₂OH	O	3.510	4.475	−0.965
93	H	COOMe	CH₂OCH₂CH₂OH	O	5.180	4.652	0.528
94	H	CONHPh	CH₂OCH₂CH₂OH	O	4.740	5.393	−0.653
95	H	SPh	CH₂OCH₂CH₂OH	O	4.680	5.176	−0.496
96	H	CCH	CH₂OCH₂CH₂OH	O	4.740	5.408	−0.668
97	H	CCPh	CH₂OCH₂CH₂OH	O	5.470	5.015	0.455
99	H	COCHMe₂	CH₂OCH₂CH₂OH	O	4.920	5.579	−0.659
100	H	COPh	CH₂OCH₂CH₂OH	O	4.890	5.085	−0.195
101	H	CCMe	CH₂OCH₂CH₂OH	O	4.720	5.130	−0.410
102	H	F	CH₂OCH₂CH₂OH	O	4.000	3.886	0.114
103	H	Cl	CH₂OCH₂CH₂OH	O	4.520	4.214	0.306
104	H	Br	CH₂OCH₂CH₂OH	O	4.700	4.460	0.240
105	H	Me	CH₂OCH₂CH₂OCH₂Ph	O	4.700	5.157	−0.457
106	H	Me	H	O	3.600	4.575	−0.975
107	H	Me	Me	O	3.820	4.535	−0.715

Test
17	3,5-Me₂	Me	CH₂OCH₂CH₂OH	S	6.660	7.005	−0.345
23	H	Pr	CH₂OCH₂CH₂OH	S	5.000	6.644	−1.644
26	3,5-Me₂	i-Pr	CH₂OCH₂CH₂OH	S	8.300	8.499	−0.199
29	H	Pr	CH₂OCH₂CH₂OH	O	5.470	6.532	−1.062
34	4-Me	Me	CH₂OCH₂CH₂OH	O	3.660	4.382	−0.722
38	H	CH=CH₂	CH₂OCH₂CH₂OH	O	5.690	6.366	−0.676
39	H	CH=CHPh	CH₂OCH₂CH₂OH	O	5.220	5.726	−0.506
40	H	CH₂Ph	CH₂OCH₂CH₂OH	O	4.370	5.183	−0.813
43	H	Me	CH₂OCH₂CH₂OAc	O	5.170	4.385	0.785
51	H	Et	CH₂OCH₂Me	O	7.720	7.080	0.640
55	H	Et	CH₂OCH₂Ph	O	8.230	7.271	0.959
57	H	Et	CH₂OCH₂Ph	S	8.090	7.184	0.906
58	3,5-Me₂	Et	CH₂OCH₂Ph	S	8.140	8.940	−0.800
74	3,5-Cl₂	Et	CH₂OCH₂Me	O	8.130	6.881	1.249
81	H	Me	CH₂OCH₂CH₂OC₅H₁₁	O	4.460	4.538	−0.078
82	2-Cl	Me	CH₂OCH₂CH₂OH	O	3.890	4.738	−0.848
83	3-CH₂OH	Me	CH₂OCH₂CH₂OH	O	3.530	4.726	−1.196
86	4-NO₂	Me	CH₂OCH₂CH₂OH	O	3.720	3.835	−0.115
87	4-CN	Me	CH₂OCH₂CH₂OH	O	3.600	4.794	−1.194
89	4-OMe	Me	CH₂OCH₂CH₂OH	O	3.600	3.588	0.012
90	4-COMe	Me	CH₂OCH₂CH₂OH	O	3.960	4.208	−0.248
91	4-COOH	Me	CH₂OCH₂CH₂OH	O	3.450	3.765	−0.315
98	3-NH₂	Me	CH₂OCH₂CH₂OH	O	3.600	5.115	−1.515