In Silico Molecular Docking Studies of Plumbago Zeylanica L. Against Androgen receptor in Prostate cancer

Abstract Introduction: In Siddha medicine, a number of herbs are mentioned as possible cancer therapies, both alone and in combination. Such one of the best herb mention in siddha literature is Ven Kodiveli/ Ven chithramoolam. (Plumbago zeylanica L.) which is an extremely powerful herb with wide distribution, and also component of many Siddha drugs Like Chitramoola kuligai, chithramoola thylam etc. In that chithra moola kuligai is specially indicated for Yoni putru (Vaginal cancer), linga putru (Penile cancer, Prostate cancer), Vippuruthi (All types of cancers). The objective of this study is performing in silico computational analyses of phytoconstituents in extracts of the root of Plumbago zeylanica against antrogen receptor for prostate cancer Methodology: Docking calculations were carried out for retrieved phytocomponents of Plumbago zeylanica against the target Androgen receptor. Essential hydrogen atoms, Kollman united atom type charges, and solvation parameters were added with the aid of AutoDock tools . Observation and inference: Total of 5 bioactive lead compounds were retrieved from the herbal ingredients. From reported data of the herb, the phytochemicals such as Lupeol and Stigmasterol reveals maximum of 5 interactions followed by which the compounds such as Plumbagin, Oleic Acid and β-Asarone reveals maximum of 4 interactionswith the core active amino acid residues present on the target androgen receptor. Conclusion: Based on the results of the computational analysis it was concluded that the bio-active compound’s like Lupeol and Stigmasterol, Plumbagin, Oleic Acidand β-Asarone present in the herbal ingredients possess significant binding affinity towards androgen receptor thereby it may greatly inhibits progression of prostate cancer. Further clinical trials would be beneficial in determining whether this herb is an effective therapy for prostate cancer.