Table 3 Molecular docking of Aspergillus sp. SA1, Aspergillus sp. SA2, and Aspergillus sp. SA3 compound within fungal sterol CYP51 (PDB ID: 1EA1) and bacterial DNA gyrase (PDB ID: 5BTC)
# | Molecule | Fungal Cyp51 (1EA1) | Bacterial DNA Gyrase (5BTC) | ||
|---|---|---|---|---|---|
S (Kcal/mol) | RMSD (Å) | S (Kcal/mol) | RMSD (Å) | ||
Ref. | Fluconazole | -5.34 | 1.77 | NA | NA |
Ciprofloxacin (CFP) | NA | NA | -12.87 | 0.96 | |
Aspergillus sp. SA1 | |||||
1 | 3,4,5-Trihydroxy-1-tetralone | -4.38 | 1.62 | -2.68 | 1.04 |
2 | Dibutyl phthalate | -4.89 | 1.19 | -7.00 | 1.49 |
3 | Penicitide B | -5.88 | 1.45 | 0 | 0 |
4 | Plastoquinone-3 | -7.28 | 0.83 | -3.04 | 1.47 |
5 | Secocitreoanthrasteroid | -5.60 | 1.31 | -2.79 | 2.36 |
6 | Janthinolide A | -6.92 | 1.45 | -0.76 | 2.45 |
7 | Austinoneol A | -5.91 | 0.58 | 0 | 0 |
Aspergillus sp. SA2 | |||||
8 | R-Mellein | -4.69 | 1.38 | -6.15 | 1.34 |
9 | Aspinonene | -4.87 | 1.59 | -3.69 | 1.10 |
10 | Nidulol | -4.64 | 1.49 | -4.39 | 0.97 |
11 | Circumdatin G | -5.43 | 1.69 | -4.43 | 2.29 |
12 | 2-Hydroxycircumdatin C | -5.67 | 1.62 | -3.77 | 1.08 |
13 | Avrainvillamide | NA | NA | NA | NA |
14 | Notoamide B | -6.43 | 0.66 | 0 | 0 |
15 | Notoamide G | NA | NA | NA | NA |
16 | Spirotryprostatin C | -7.51 | 1.09 | -4.61 | 2.52 |
17 | Novofumigatamide | -5.77 | 0.98 | 0 | 0 |
Aspergillus sp. SA3 | |||||
18 | Reticulone | -5.29 | 0.55 | -4.94 | 1.41 |
19 | Emodin | -5.60 | 0.94 | -6.41 | 0.86 |
20 | Sydowinin A | -6.30 | 0.89 | -7.79 | 0.99 |
21 | O-Methylviriditin | -5.65 | 1.11 | -8.97 | 2.05 |
22 | GERI-BP002-A | -7.19 | 1.06 | -5.39 | 1.30 |
23 | (-)-Averantin | -6.24 | 1.16 | -5.92 | 1.47 |
24 | Circumdatin J | -6.53 | 1.25 | -4.76 | 0.62 |
25 | Circumdatin D | -5.77 | 0.64 | -5.05 | 1.14 |
26 | Notoamide L | NA | NA | NA | NA |