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In Silico Molecular Docking Studies of Plumbago zeylanica L. against Androgen Receptor in Prostate Cancer

Siva Lakshmi S*, A Aishwarya, T Monika, H Vetha Merlin Kumari, T Lakshmi Kantham, R Meenakumari

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 VenKodiveli/ Ven chithramoolam. (PlumbagozeylanicaL.), which is an extremely powerful herb with wide distribution, and also component of many Siddha drugs Like Chitramoola kuligai, chithramoola thylam, etc. In that chithramoolakuligai is specially indicated for Yoni putru (Vaginal cancer), lingaputru (Penile cancer, Prostate cancer), Vippuruthi (All types of cancers). The objective of this study is performing in silico computational analyses of phyto constituents 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 Auto Dock 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 asLupeol and Stigmasterol reveals maximum of 5 interactions followed by which the compounds such as Plumbagin, Oleic Acid andβ-Asarone reveals maximum of 4 interactions with 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 Acidandβ-Asaronepresent 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.