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Interactions of compounds 1–8, developed in the active site of Aspergillus fumigatus CYP51A modeled enzyme.
| Compound | Interactions | ||||
|---|---|---|---|---|---|
| 1 | MC | π-π Tyr107 | π-π Tyr121 | - | |
| 2 | MC | - | π-π Tyr121 | π-π His296 | |
| 3 | MC | - | π-π Tyr121 | π-π His296 | HB Thr11 |
| 4 | MC | π-π Tyr107 | - | HB His285 | HB Val120 |
| 5 | MC | - | π-π Tyr121 | π-π Phe214 | |
| 6 | MC | - | π-π Tyr121 | π-π Phe214 | HB Ser363 |
| 7 | MC | π-π Tyr107 | π-π Tyr121 | - | |
| 8 | MC | π-π Tyr107 | π-π Tyr121 | HB Hie285 | π-c Lys132 |
| R-econazole | MC | π-π Tyr107 | π-π Tyr121 | π-π heme | |
MC: Metal Coordination.
