Molecular Docking Analysis of Some Azole Derivatives with CYP51 for Anti-fungal Activities
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The molecules 3,5-dimethylisoxazole; 4-chloromethyl-3,5-Dimethyl isoxazole; 1-(2,5-Dichloro-4-
sulfophenyl)-3-methyl-5-pyrazolone; 1,3-diphenylpyrazole-4-propionic acid; 5-(4-Chlorophenyl) Oxazole-2-
Propionic acid after minimum energy structure optimization were subjected to Molecular docking analysis with
the protein 3LD6 for predicting their anti-fungal activity. From the observed results, the molecule DPPA was
found to exhibit good binding affinity and low inhibition constant. The docked complex poses of DPPA with
3LD6 were presented. It can be revealed that DPPA may be used as an anti-fungal agent after making necessary
biological tests.
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