Molecular Docking Studies and ADME-Tox Prediction of Phytocompounds from Punica granatum Peel as a Potential Anti-Alopecia Treatment

Abstract

Background: Alopecia is a condition in which some or all of the hair from the scalp is lost. One recent preventative measure is the inhibition of the enzyme 5-α-reductase. Inhibition of the enzyme 5-α-reductase converts circulating testosterone to its more potent metabolite, dihydrotestosterone. Pomegranate (Punica granatum L.) peels are widely employed in industry and to treat a variety of illnesses. However, accurate identification is necessary to improve efficacy, repeatability, and quality. Pomegranate, or Punica granatum L., is a member of the Punicaceae family. It is known as "anar" or "dadima" on the Indian subcontinent. For hundreds of years, P. granatum has been used to treat conditions like peptic ulcer, dental disorders, diabetes, hypertension, hyperlipidemia, and numerous types of cancer. Method: Further scientific validation of the current investigation was done by computational based molecular docking study of lead molecules of P.granatum Peel against 5α-reducatase(SRD5As) enzyme. The binding was determined by the Auto Dock software utilizing a grid-based docking method. Compounds' 2D structures were constructed using the chem sketch, converted to 3D, and then energetically reduced up to an arms gradient of 0.01. (MMFF). Result: Punica found to be effective anti-alopecic agent and their lead molecules effectively binds to be target protein 5α-reducatase (SRD5As) with binding energy -7.15, -7.66 & -7.07 kcalmol-1 for Apigenin, luteolin and taxifolin respectively. Conclusion: The results demonstrated that every lead compound that was chosen for further study exhibited strong 5'-reductase (SRD5 As) inhibitory activity, hence eliciting the anti-alopecic potential.