In silico Analysis of Andrographolide, a Bioactive Compound of Andrographis paniculata, against the Androgen Receptor and Steroid 17-alpha-hydroxylase/17,20 Lyase as an Anti-prostate Cancer Agent

Abstract

Prostate cancer incidence is high in male humans and male dogs. Increased male sex hormones play a vital role in pathogenesis. The treatment for prostate hyperplasia and prostate cancer is an androgen receptor inhibitor that inhibits the synthesis of androgen by blocking the enzyme Steroid 17-alpha-hydroxylase/17,20 lyase. This study aims to evaluate, using in silico approaches, the potential of andrographolide—a bioactive compound of Andrographis paniculata—to interact with the androgen receptor and steroid 17-alpha-hydroxylase/17,20-lyase, and to assess its potential as an anti-prostate cancer agent. Medicinal plant is an integral part of human life to combat suffering, and people depend either directly or indirectly on medicinal plants for the first line of treatment. Andrographis paniculata is an important medicinal plant and has a broad range of pharmacological effects. The active principle andrographolide belongs to the class of diterpenoids. using Discover Studio and Auto Dock version 4.2, the docking score for the 30 phytochemicals of A. paniculatus is higher than -5. The docking for andrographolide against the target androgen receptor and Steroid 17-alpha-hydroxylase/17,20 lyase are -6.7 and -8.6, respectively. Andrographolide has been shown to comply with all aspects of Lipinski’s Rule of 5, indicating its drug-like properties. Consequently, it represents a promising lead compound for additional clinical investigations targeting prostate cancer. Further in vitro and in vivo evaluations are warranted to confirm its efficacy, safety, and potential for development as a promising lead molecule for further preclinical studies aimed at developing novel anti-androgen therapies for prostate cancer.