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. 2019 Oct 23;24(21):3821. doi: 10.3390/molecules24213821

Table 1.

Molecular docking scores and PASS prediction of all the designed compounds.

graphic file with name molecules-24-03821-i001.jpg

N R1 R2 Free Binding Energy (kcal/mol)
S-(−)		 Free Binding Energy (kcal/mol)
R-(+)		 Pa Ν R1 R2 Free Binding Energy
(kcal/mol) -(−)		 Free Binding Energy
(kcal/mol) R-(+)		 Pa
a1 (1) 7-Cl 2,6-di-F −10.21 −13.37 0.651 i7 6-Br 2,3-di-Cl −3,25 −4.07 0.352
a2 (2) 7-Cl 2-F, 6-Cl −11.42 −14.10 0.704 i8 6-Br 2,4-di-Cl −5,37 −6.43 0.341
b1 (3) 6-F 4-F −10.95 −13.21 0.472 k1 6-CN 3-Cl −5.29 −6.57 0.353
b2 (4) 6-F 4-NO2 −8.02 −9.11 0.374 k2 6-CN 3-Br −4.18 −5.66 0.393
b3 (5) 6-F 4-Cl −8.15 −9.02 0.398 k3 6-CN 3-F −6.32 −703 0.287
b4 (6) 6-F 4-OCH3 −7.14 −8.70 0.360 k4 6-CN 2,6-di-Cl −6.58 −7.84 0.498
b5 (7) 6-F 4-OH −8.27 −9.27 0.415 k5 6-CN 2,3-di-Cl −6.45 −7.16 0.447
b6 6-F 4-Br −6.17 −6.54 0.401 k6 6-CN 2,4-di-Cl −6.93 −7.18 0.366
b7 6-F 2,3-di-Cl −6.53 −6.71 0.353 l1 6-CF3 2,6-di-Cl −6.44 −7.12 0.448
b8 6-F 2,4-di-Cl −6.05 −6.41 0.349 l2 6-CF3 3-Cl −5.41 −6.27 0.332
c1 (8) 6-Cl 4-F −10.13 −12.30 0.426 l3 6-CF3 3-Br −5.07 −5.71 0.254
c2 6-Cl 2-Cl −6.28 −6.85 0.372 l4 6-CF3 4-Br −5.09 −5.82 0.378
c3 6-Cl 3-Cl −6.55 −6.93 0.285 l5 6-CF3 2,3-di-Cl −4.05 −4.70 0.336
c4 6-Cl 3-Br −6.01 −7.11 0.402 l6 6-CF3 2,4-di-Cl −6.41 −6.91 0.332
c5 (9) 6-Cl 4-OH −11.08 −13.63 0.492 m1 6-Ad 3-Cl −5.12 −6.74 0.273
c6 6-Cl 4-Br −6.01 −7.11 0.419 m2 6-Ad 3-Br −5.96 −6.89 0.280
c7 6-Cl 2,3-di-Cl −6.25 −7.59 0.411 m3 6-Ad 2,6-di-F −6.25 −7.04 0.428
c8 6-Cl 2,4-di-Cl −5.92 −6.42 0.419 m4 6-Ad 2,3-di-Cl −7.14 −8.05 0.289
d1 (10) 4-Cl 4-F −11.16 −14.59 0.469 m5 6-Ad 2,4-di-Cl −7.02 −7.94 0.285
d2 (11) 4-Cl 4-NO2 −8.45 −9.28 0.393 m6 6-Ad 4-F −6.82 −7.88 0.325
d3 (12) 4-Cl 4-Cl −8.73 −10.26 0.480 m7 6-Ad 4-NO2 −5.17 −6.75 0.226
d4 (13) 4-Cl 4-OCH3 −9.11 −11.69 0.378 m8 6-Ad 4-Cl −6.79 −7.55 0.319
d5 (14) 4-Cl 4-OH −10.58 −13.72 0.436 m9 6-Ad 4-OCH3 −6.49 −7.28 0.295
d6 4-Cl 4-Br −6.17 −7.76 0.422 m10 6-Ad 4-OH −4.18 −5.94 0.333
d7 4-Cl 2,3-di-Cl −6.63 −7.15 0.424 n1 4-CH3, 6-Ad 3-Cl −4.26 −5.97 0.226
d8 4-Cl 2,4-di-Cl −7.14 −7.93 0.404 n2 4-CH3, 6-Ad 3-Br −4.13 −5.62 0.280
e1 (15) 4-OCH3 4-F −9.93 −11.51 0.353 n3 4-CH3, 6-Ad 2-F, 6-Cl −7.03 −8.12 0.507
e2 (16) 4-OCH3 4-NO2 −10.05 −11.58 0.374 n4 4-CH3, 6-Ad 2,3-di-Cl −6.58 −7.89 0.280
e3 (17) 4-OCH3 4-Cl −9.92 −11.23 0.347 n5 4-CH3, 6-Ad 2,4-di-Cl −6.93 −7.91 0.276
e4 (18) 4-OCH3 4-OCH3 −8.76 −10.97 0.380 n6 4-CH3, 6-Ad 4-F −6.74 −7.59 0.313
e5 (19) 4-OCH3 4-OH −10.15 −11.02 0.379 n7 4-CH3, 6-Ad 4-NO2 −5.08 −6.65 0.202
e6 4-OCH3 4-Br −6.58 −7.46 0.329 n8 4-CH3, 6-Ad 4-Cl −6.83 −7.94 0.307
e7 4-OCH3 2,3-di-Cl −5.14 −6.03 0.317 n9 4-CH3, 6-Ad 4-OCH3 −6.37 −7.17 0.287
e8 4-OCH3 2,4-di-Cl −5.79 −6.48 0.322 n10 4-CH3, 6-Ad 4-OH −4.16 −5.93 0.321
f1 (20) 6-OCH3 4-F −10.87 −12.17 0.393 o1 5,6-di-CH3 4-F −6.95 −7.56 0.433
f2 (21) 6-OCH3 4-NO2 −7.14 −8.96 0.346 o2 5,6-di-CH3 4-NO2 −5.18 −6.05 0.328
f3 (22) 6-OCH3 4-Cl −9.88 −11.00 0.365 o3 5,6-di-CH3 4-Cl −5.21 −6.17 0.432
f4 (23) 6-OCH3 4-OCH3 −9.91 −11.49 0.420 o4 5,6-di-CH3 4-OCH3 −3.28 −4.56 0.327
f5 6-OCH3 3-Br −5.03 −6.11 0.302 o5 5,6-di-CH3 4-OH −4.19 −5.13 0.351
f6 6-OCH3 4-Br −5.17 −6.13 0.367 o6 5,6-di-CH3 4-Br −3.05 −4.27 0.355
f7 6-OCH3 2,3-di-Cl −5.61 −6.92 0.303 o7 5,6-di-CH3 2,3-di-Cl −6.17 −7.01 0.275
f8 6-OCH3 2,4-di-Cl −6.24 −7.32 0.325 o8 5,6-di-CH3 2,4-di-Cl −6.14 −6.86 0.286
g1 (24) 6-OCH2CH3 4-F −6.97 −8.35 0.373 p1 6-NO2 4-F −6.84 −6.92 0.390
g2 (25) 6-OCH2CH3 4-NO2 −7.14 −9.02 0.339 p2 6-NO2 4-NO2 −5.11 −6.01 0.225
g3 (26) 6-OCH2CH3 4-Cl −9.84 −11.35 0.376 p3 6-NO2 4-Cl −5.20 −6.15 0.382
g4 (27) 6-OCH2CH3 4-OCH3 −9.10 −10.98 0.356 p4 6-NO2 4-OCH3 −3.15 −4.42 0.348
g5 (28) 6-OCH2CH3 4-OH −10.05 −11.56 0.387 p5 6-NO2 4-OH −3.47 −4.18 0.398
g6 6-OCH2CH3 4-Br −4.28 −5.43 0.358 p6 6-NO2 4-Br −3.01 −4.15 0.284
g7 6-OCH2CH3 2,3-di-Cl −5.84 −6.47 0.286 p7 6-NO2 2,3-di-Cl −6.18 −6.81 0.341
g8 6-OCH2CH3 2,4-di-Cl −5.33 −6.21 0.320 p8 6-NO2 2,4-di-Cl −6.29 −6.98 0.337
h1 (29) 6-OCF3 2,6-di-Cl −9.87 −11.03 0.388 q1 4-CH3 4-F −7.01 −7.82 0.345
h2 6-OCF3 2,6-di-F −7.77 −8.85 0.424 q2 4-CH3 4-NO2 −5.10 −6.12 0.326
h3 6-OCF3 3-Cl −5.96 −6.88 0.315 q3 4-CH3 4-Cl −5.03 −5.85 0.335
h4 (30) 6-OCF3 2,3-di-Cl −7.23 −9.31 0.300 q4 4-CH3 4-OCH3 −4.85 −5.16 0.290
h5 6-OCF3 3-Br −5.17 −6.33 0.242 q5 4-CH3 4-OH −4.08 −5.49 0.353
h6 6-OCF3 4-F −6.94 −8.74 0.345 q6 4-CH3 4-Br −3.17 −4.55 0.338
h7 (31) 6-OCF3 4-NO2 −8.45 −9.07 0.315 q7 4-CH3 2,3-di-Cl −6.14 −6.80 0.390
h8 (32) 6-OCF3 4-Cl −6.89 −8.71 0.332 q8 4-CH3 2,4-di-Cl −6.33 −6.86 0.382
h9 6-OCF3 3-F −5.22 −6.19 0.330 r1 6-CH3 4-F −7.00 −7.81 0.337
h10 6-OCF3 4-OH −7.97 −8.51 0.442 r2 6-CH3 4-NO2 −5.02 −5.93 0.315
i1 6-Br 4-F −7.31 −8.10 0.301 r3 6-CH3 4-Cl −5.01 −5.83 0.327
i2 6-Br 4-NO2 −6.88 −7.95 0.326 r4 6-CH3 4-OCH3 −4.77 −5.12 0.284
i3 6-Br 4-Cl −7.19 −8.02 0.393 r5 6-CH3 4-OH −4.05 −5.40 0.345
i4 6-Br 4-OCH3 −5.35 −6.42 0.285 r6 6-CH3 4-Br −3.12 −4.52 0.330
i5 6-Br 4-OH −7.22 −8.02 0.409 r7 6-CH3 2,3-di-Cl −6.13 −6.78 0.377
i6 6-Br 4-Br −5.11 −5.84 0.405 r8 6-CH3 2,4-di-Cl −6.10 −6.64 0.372
Etravirine −11.25 Nevirapine −11.95