IN SILICO MOLECULAR DOCKING STUDIES ON THE PHYTOCONSTITUENTS OF CADABA FRUTICOSA (L.) DRUCE FOR ITS FERTILITY ACTIVITY
Abstract
ABSTRACT
Objective: To study the effectiveness of phytocomponents from Cadaba fruticosa (L.) Druce against CYP 17 using computational molecular docking
studies. The characterization of polycystic ovarian syndrome is hyperinsulinemia, menstural irregularities, long-term metabolic disturbances, and
hyperandrogenism. Adrenal and ovarian androgen synthesis are induced by an enzyme, CYP 17 (P450c 17α). Due to increase in the activity of this
enzyme, hyperandrogenism mainly occurs. By inhibiting the enzymatic activity, excess androgen synthesis can be prevented in ovarian theca cells.
Literature study has reported that the gas chromatography mass spectrometry analysis on the ethanolic extract of the aerial parts of C. fruticosa
possesses 20 compounds.
Methods: Molecular docking analysis was performed for the reported 20 compounds against CYP 17 using Schrodinger Glide software. These results
were compared with the docked score of fertility inducing drug clomiphene citrate.
Results: All 20 compounds have exhibited moderate to potent inhibition with a range of −3.3 to −7.9. Androstan-3-one, 17-hydroxy-2, 4-dimethyl and
3-Trifluoroacetoxypentadecane have showed potent inhibition with the docking score of −7.9 and −6.8, respectively.
Conclusion: The results revealed out that the compounds present in C. fruticosa can reduce the activity of CYP 17. This study throws a light on
establishing the novel drug for infertility through experimental procedures.
Keywords: Cadaba fruticosa, Glide-score, Infertility, In silico, CYP 17, Polycystic ovarian syndrome.
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