Molecular docking study of phytochemical compounds from Kustakudori ennai as a potential anti-alopecia treatment

Abstract

Background: In the case of alopecia, the scalp's hair may completely or partially lost. The 5--reductase enzyme has been inhibited as a recent prophylactic treatment. Diahydrotestosterone, a more potent metabolite of testosterone, is produced when the enzyme 5--reductase is inhibited.  Literature: Kushtakudori ennai, Siddha poly herbal drug is used as a Alopecia medicine mentioned in the literature Prana rakshamirtha sindhu.This research aimed to test activity of 9 known compounds contained within the herbs of Kushtakudori ennai as anti-alopecia. Methodology: Utilizing molecular docking and the Auto doc program, functionality was determined on their interaction with the androgen receptor (PDB code 4K7a). The steps in the research process were: creating databases of androgen protein structures; creating and perfecting three-dimensional structures of compounds; utilizing Autodock 1.5.6 to dock molecules to the androgen receptor protein; and using the pkCSM tool to estimate ADME-Tox. Observation and Inference: Total of 9 bioactive lead compounds were retrieved from the ingredients present on the polyherbal siddha formulation. From the reported data of the herbs, the phytochemicals such as  Oleic acid, Chebuloside, Friedelin, Maslinic acid, Piperine, Isovitexin, Astragalin, Salsoline and Alangicine. The compound’s like Astragalin, Chebuloside, Friedelin and Piperine reveals maximum of four to five interactions with the bioactive residues present on the target androgen receptor. Other components such as Isovitexin, Salsoline, Maslinic acid and Alangicine revels maximum of three viable interactions with the target in comparison with standard drug Finasteride. Conclusion: Based on the results of the computational analysis it was concluded that the bio-active compound’s like Astragalin, Chebuloside, Friedelin, Piperine, Isovitexin, Salsoline, Maslinic acid and Alangicine reveals prominent interaction with active site of the receptor thereby it may hinder the binding of native ligand and also limit the follicle shrinkage and subsequent hair fall process. Hence it was concluded that the aforementioned phytocompounds may exerts promising anti-alopecia activity.