1-Pentacosanol Isolated from Stem Ethanolic Extract of Cayratia trifolia (L.) is A Potential Target for Prostate Cancer-In SILICO Approach

Cayratia trifolia (L.) are the traditional medicinal plants used in the Indian Ayurvedic system of medicine. The main objective of the study was to isolate and characterize the structure and function of bioactive compound from ethanolic extract of stem parts of Cayratia trifolia (L.) against prostate cancer targets such as PTEN, AKT, SMO and E2F3 by in silico approach. Column, Thin layer chromatography, UV-visible spectrophotometer (UV), Fourier Transform Infrared (FTIR), 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopy suggested that the isolated natural bioactive compound probably like 1-pentacosanol. The molecular docking results revealed that AKT, E2F3, PTEN and SMO complex with 1-pentacosanol have good glide score of -3.428, -3.573, -3.964 and -3.987 Kcal/mol and the glide energy is -36.846, -31.761, -39.270 and 34.919 Kcal/mol respectively when compared with standard drug, i.e. Finasteride (complex with AKT, E2F3, PTEN and SMO (no interaction) has low glide score and glide energy -3.1/22.168, -3.8/-41.588 and -3.1/-40.050 Kcal/mol, respectively. The ADME property of the isolated natural compound of 1-pentacosanol was under acceptable range. Based on the results, it can be concluded that the isolated 1-pentacosanol compound may act as novel inhibitors against prostate cancer targets.