Table 6.
The molecular docking of the antimicrobial target proteins with the compounds.
| Compound ID | Compound name | Amino acid interaction | Bond length | Glide score | Glide energy |
|---|---|---|---|---|---|
| 1H7L-Spore coat polysaccharide biosynthesis protein SpsA | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
HIS 159, TYR 77. |
[2.03]; [4.21, 3.70]. | − 3.44 | − 20.03 |
| 610161 | 2-Ethylacridine |
PHE 233, TYR 11, TYR 77, ARG 76. |
[5.03]; [5.49]; [5.21, 5.84, 5.45]; [5.31]. |
− 3.90 | − 24.14 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
ARG 76, LEU 80. |
[5.17]; [4.81]. | − 4.95 | − 27.35 |
| 91733949 | 2-bromobutyloxychalcone |
THR 9, ASP 99, TYR 11, ARG 76, TYR 77. |
[2.21]; [2.50, 2.59]; [5.55]; [5.18, 5.12]; [5.24]. |
− 4.63 | − 37.07 |
| 1JIJ-Staphylococcus aureus tyrosyl-tRNA synthetase | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
ALA 39, ASP 40. |
[4.38,4.23]; [2.74,1.94]. | − 2.86 | − 22.97 |
| 610161 | 2-Ethylacridine |
ASP 195, TYR 36, CYS37, GLY 192. |
[4.51]; [5.31]; [2.94,5.17,5.04]; [2.80,2.92]. |
− 3.82 | − 27.65 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
ASP 80, TYR 36, LEU 70, CYS 37. |
[4.45]; [5.26]; [3.81]; [4.05]. |
− 3.94 | − 32.71 |
| 91733949 | 2-bromobutyloxychalcone |
LEU 70, GLN 190, CYS 37, GLY 193, GLN196. |
[4.80]; [2.08]; [4.93]; [3.08]; [2.77]. |
− 4.79 | − 46.30 |
| 1QU3-Isoleucyl-tRNA synthetase (IleRS) | |||||
| 89966 | 1,2-Benzisothiazol-3-amine | GLU 554. | [1.73]. | − 3.10 | − 22.76 |
| 610161 | 2-Ethylacridine |
GLY 554, TRP 562, TRP 528, |
[1.64]; [5.41, 4.94]; [4.78]. | − 7.92 | − 35.62 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
PRO 56, GLU 554, TRP 562, ASP 557, HIS 64. |
[5.26]; [2.41]; [5.97, 5.13]; [4.46, 5.22]; [5.47]. |
− 6.25 | − 30.45 |
| 91733949 | 2-bromobutyloxychalcone |
TRP 528, GLY 555, GLU 554, ASN 70, HIS 67, PRO 57. |
[5.97]; [2.14]; [2.84]; [2.68]; [4.24]; [5.37]. |
− 4.71 | − 40.99 |
| 1RKW-Transcriptional regulator qacR | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
HIS 42, GLU 52. |
[1.93]; [3.67, 3.49]. |
− 1.98 | − 16.57 |
| 610161 | 2-Ethylacridine |
GLU 52, LYS 115, LYS 118, LEU 119. |
[4.52]; [4.21, 4.58, 5.17, 4.00, 4.21]; [4.31]; [5.16]. |
− 2.95 | − 31.49 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
LYS 115, GLU 52. |
[4.24]; [4.40, 3.62, 3.70]. | − 1.80 | − 19.45 |
| 91733949 | 2-bromobutyloxychalcone |
ASN 55, LYS 118, LYS 115. |
[2.32]; [4.36]; [3.08,4.92]. |
− 1.21 | − 26.36 |
| 2BV6-HTH-type transcriptional regulator MgrA | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
ALA 63, LEU 62, LEU 42, PRO 39, TYR 38. |
[2.19, 4.96]; [2.81, 4.48]; [5.42]; [4.90]; [5.50]. |
− 3.06 | − 17.13 |
| 610161 | 2-Ethylacridine |
LEU 42, PRO 39, LEU 62, ALA 63. |
[4.91]; [4.84]; [5.01]; [2.26, 5.12, 5.03]. |
− 2.75 | − 20.26 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
ALA 63, LEU 62, LEU 42, PRO 39, TYR 38. |
[5.10, 4.93, 3.95, 2.25]; [5.37]; [5.13]; [5.28, 4.88]; [5.30] |
− 2.39 | − 19.83 |
| 91733949 | 2-bromobutyloxychalcone |
VAL 116, TYR 38, GLN 19, LEU 134, PHE 41, LEU 42. |
[4.94]; [3.00]; [2.05, 2.98]; [4.23]; [4.32]; [4.99]. |
− 3.89 | − 30.05 |
| 2GLU-YcgJ protein from Bacillus subtilis | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
PRO 119, TYR 117. |
[5.12]; [2.08]. | − 2.85 | − 15.11 |
| 610161 | 2-Ethylacridine |
LEU 145, LEU 167, PRO 168, GLN 149. |
[5.27]; [4.96]; [5.12, 4.86]; [2.14, 2.82]. |
− 2.61 | − 18.78 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
TYR 159, GLN 149, LEU 145, GLU 120. |
[5.35]; [1.94]; [4.48, 5.09]; [4.21, 4.48]. |
− 3.35 | − 20.95 |
| 91733949 | 2-bromobutyloxychalcone |
PRO 168, GLU 120, PRO 119. |
[4.42]; [2.90]; [2.57, 4.82]. |
− 2.52 | − 30.91 |
| 2VEG-Dihydropteroate synthase | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
ASP 221, GLN 276, ARG 275, LLE 272. |
[1.92]; [3.06]; [4.15, 4.13]; [5.42]. |
− 3.22 | − 16.19 |
| 610161 | 2-Ethylacridine |
ARG 275, LLE 272, ASP 221. |
[3.88, 5.36, 3.95]; [4.85]; [2.07]. | − 4.24 | − 2312 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
ARG 275, ASP 221. |
[4.39, 4.59]; [3.87, 3.68]. |
− 2.71 | − 23.28 |
| 91733949 | 2-bromobutyloxychalcone | ARG 275. | [5.45, 4.01]. | − 1.17 | − 26.44 |
| 2W8D-Processed glycerol phosphate lipoteichoic acid synthase 2 | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
TRP 350, ASN 478, HIS 479, PHE 413. |
[5.23, 4.85, 3.53, 4.21]; [3.02]; [2.45]; [5.04]. |
− 4.05 | − 21.07 |
| 610161 | 2-Ethylacridine |
TRP 350, ASN 478, HIS 479. |
[4.97, 4.03, 5.01, 3.78, 4.46]; [3.10]; [4.79, 4.07]. | − 4.58 | − 24.35 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
HIS 479, PHE 349, ASN 478, TYR 380, PHE 413, TRP 350. |
[4.31]; [4.74]; [2.68]; [5.09]; [504]; [4.19, 5.08, 5.15, 4.87, 4.48, 3.44]. |
− 3.51 | − 18.95 |
| 91733949 | 2-bromobutyloxychalcone |
TPO 297, TRP 350, TYR 380, PHE 349, ASN 478, PHE 413. |
[4.02]; [2.27]; [5.64]; [4.32]; [2.07]; [4.76]. |
− 7.16 | − 36.62 |
| 2XCT-DNA gyrase subunit B, DNA gyrase subunit A | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
LLE 1452, LYS 1375, ALA 1378, GLU 1382, LEU 1449. |
[5.16]; [3.55, 4.20]; [5.32]; [1.92]; [5.07]. |
− 0.97 | − 11.96 |
| 610161 | 2-Ethylacridine |
GLU 1382, LEU 1449, LYS 135, LLE 1452. |
[1.52]; [5.13, 4.76]; [3.97]; [4.17]. |
− 2.69 | − 27.77 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
LLE 1452, LYS 1375, ALA 1378, LEU 1449, GLU 1382. |
[5.16]; [5.14]; [3.65]; [4.97, 4.57]; [5.51]. |
− 2.86 | − 22.49 |
| 91733949 | 2-bromobutyloxychalcone |
LLE 1452, LEU 1449, ASN 474. |
[4.97]; [5.28, 5.38]; [2.11]. | − 1.13 | − 26.97 |
| 3RAE-DNA topoisomerase 4 subunit A | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
PRO 113, ARG 117, MET 116, ALA 115. |
[2.95]; [4.72]; [5.45]; [4.13, 3.91]. |
− 1.66 | − 24.21 |
| 610161 | 2-Ethylacridine |
PRO 112, TYR 82, ALA 115, MET 116. |
[5.02]; [4.42]; [4.68]; [4.39]. |
− 2.95 | − 31.49 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
ASP 83, MET 116, ALA 115. |
[4.01]; [5.52]; [4.71, 4.65]. |
− 3.64 | − 29.51 |
| 91733949 | 2-bromobutyloxychalcone |
ALLA 115, MET 116, ARG 117. |
[4.76]; [5.30]; [2.40]. |
− 2.79 | − 34.49 |
| 3SRW-Dihydrofolate reductase | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
LLE 15, LEU 21, ALA 8, PHE 93. |
[2.07]; [5.15, 5.43]; [2.14, 2.27,5.13]; [5.18, 5.63]. |
− 6.08 | − 22.26 |
| 610161 | 2-Ethylacridine |
LEU 21, LEU 29, PHE 93, LLE 15. |
[4.46, 4.35]; [5.14]; [5.28]; [4.70]. |
− 5.24 | − 278,994 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
PHE 93, LLE 15, LEU 21. |
[4.87]; [5.36]; [4.51, 5.10]. |
− 5.63 | − 29.9 |
| 91733949 | 2-bromobutyloxychalcone |
VAL 132, VAL 17, LLE 15, ALA 8, LEU 21, ASN 19. |
[5.43]; [2.61]; [5.28]; [1.99, 5.32]; [4.84]; [2.59]. |
− 7.13 | − 41.79 |
| 3VSL-Penicillin-binding protein 3 | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
ASN 501, VAL 493, LYS 494. |
[1.94]; [5.34, 3.25]; [4.87, 3.98, 4.27]. | − 1.41 | − 19.70 |
| 610161 | 2-Ethylacridine |
LYS 494, ASN 501, PRO 500, TYR 278. |
[4.91, 3.07, 2.81]; [3.01, 2.59]; [5.20] [4.97]. |
− 3.22 | − 24.34 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
LYS 494, ASN 501, PRO 500. |
[4.76, 5.38]; [2.76, 2.15]; [5.30, 5.45]. |
− 2.75 | − 22.93 |
| 91733949 | 2-bromobutyloxychalcone |
TYR 278, LYS 494, HIS 259, LEU 576. |
[4.61]; [1.98]; [5.56]; [5.06]. |
− 4.66 | − 35.39 |
| 4JVC-Transcriptional regulator MvfR | |||||
| 89966 | 1,2-Benzisothiazol-3-amine |
LEU 197, GLN 194, ARG 209, LEU 207, LLE 236, LEU 208. |
[2.63]; [2.90]; [2.07]; [2.58]; [2.81, 3.98]; [4.77, 5.14]. |
− 4.88 | − 27.06 |
| 610161 | 2-Ethylacridine |
LLE 236, ALA 102, ALA 168, LLE 149, LEU 208. |
[4.92, 3.87, 4.17]; [4.27]; [4.16, 3.25]; [4.95, 4.05]; [4.99, 4.94]. |
− 6.71 | − 19.70 |
| 610182 | 2,4-Dimethylbenzo[h]quinoline |
LLE 149, ALA 168, LLE 236, VAL 211, LEU 208. |
[5.32]; [4.52]; [4.54, 3.98, 4.12, 5.45]; [5.48]; [4.80,4.87]. |
− 6.71 | − 28.29 |
| 91733949 | 2-bromobutyloxychalcone |
ALA 102, PRO 238, ALA 168, LLE 236, LLE 149, LEU 208, ARG 209. |
[4.37]; [4.96] [3.22]; [5.29, 2.87]; [4.31]; [5.14]; [4.02]; |
− 7.26 | − 34.37 |