Phytochemicals from Himalayan medicinal plant, Zanthoxylum armatum, DC, (Timur), have potentials to block CYP-17, 5α-reductase and human androgen receptors to treat polycystic ovarian syndrome

Polycystic ovarian syndrome (PCOS) is primarily an endocrinological disorder responsible for anovulatory related infertility. PCOS is characterized by symptoms like hyperandrogenism, irregular menses and chronic metabolic syndromes. PCOS manifests due to overexpression of genes like CYP-17 [Cytochrome P-450 superfamily gene] along with 5α-reductase and human androgen receptors. Therapeutic drugs like metformin, spironolactone and cyproterone acetate are used to treat PCOS but it shows side effects. The Himalayan medicinal plant Zanthoxylum armatum , DC, [ZA]is traditionally used in Ayurveda for many illnesses like asthma, stomach-ache and menstrual disorders. In this study, a comparative screening were done for least binding energy (∆G) of phytochemicals for it potential to inhibit the target receptor (CYP-17, 5α-reductase and human androgen receptor) with the reference drug. PyRx and Biovia Discovery studio visualizer 2021softwares were used for virtual screening and analysis. The potential of toxicity ZA phytochemicals was also screen educing Swiss ADME software. Sixteen molecules of ZA have shown binding affinity with CYP-17, 5α-reductase and human androgen receptors. Phytochemical lupeol has shown the least binding energy [ΔG] -10.8kcal/mol with CYP-17, while hesperidin showed ΔG -12.2kcal/mol with 5α-reductase and Asarinin exhibitedΔG − 9.8kcal/mol with human androgen receptors. The drugs metformin, spironolactone and cyproterone acetate have shown ΔG ranging from − 5.0 to -11.2kcal/mol. Toxicity study showed that 12phytochemicals followed Lipinski’s rule of five. In summary, ZA phytochemicals have exhibited significant least binding energy as compared to current drugs. Thus, these phytochemicals may be used as potential lead drug molecules for target-specific in-vitro studies.