IN-SILICO ASSESSMENT OF POTENTIALS OF CNIDOSCOLUS ACONITIFOLIUS LEAF IN THE MANAGEMENT OF BENIGN PROSTATE HYPERPLASIA

Abstract

Benign Prostatic Hyperplasia (BPH) is a non-cancerous enlargement of the prostate gland commonly affecting aging men. Conventional pharmacological treatments, while effective, are often associated with adverse effects, prompting the search for safer, plant-based alternatives. Cnidoscolus aconitifolius, has attracted attention due to its rich phytochemical profile and traditional medicinal applications. This study focuses on the in-silico assessment of the n-hexane leaf fraction of Cnidoscolus aconitifolius, aiming to identify bioactive compounds with potential inhibitory effects on key targets implicated in BPH. The leaf was prepared using standard operation procedure. Gas Chromatography – Mass Spectroscopy (GCMS) assay was carried out on the n-hexane fraction of the leaf extract. Molecular docking analysis was carried out on the identified bioactive components using PyRx, Chimera and Discovery Studio computer softwares. The structure and properties of the bioactive compounds, finasteride (standard anti-BPH drug) and 5α-reductase were downloaded from appropriate databases. The result obtained revealed 20 bioactive compounds present in the n-hexane leaf fraction. There were interactions of these bioactive compounds with 5α-reductase. Some of these compounds such as 9-Octadecenoic acid; 2,4,5-Trichlorophenyl propenoate; cis-9-Hexadecenoic acid and Cyclopropaneoctanal, 2-octylexhibited -6.7, -6.4, -6.4 and -6.4kcal/mol binding affinity respectively for the active site of 5α-reductase. These compounds showed anti-BPH comparable with the anti-BPH action of finasteride, a standard BPH drug. The 2D structure models showed the interactions of these compounds with the amino acids present at the binding pocket of 5-alpha reductase enzyme. The properties, interactions and activities of these bioactive compounds indicate that the n-hexane leaf fraction of Cnidoscolus aconitifolus may have an anti-BPH effect and may be recommended for further scientific study as it may be a promising anti-BPH drug agent.