Molecular docking studies using Sinigrin and Tamoxifen

Abstract

Drug design is a process which involves the identification of a compound that displays a biological profile and ends when the biological profile and chemical synthesis of the new chemical entity are optimized. The present work deals with a comparative in silico docking analysis using sinigrin, an aliphatic glucosinolate and tamoxifen, the commonly used oral anticancer drug. Protein-ligand docking studies were performed to explore the anti-cancer property of sinigrin. The results revealed that Libdock scores were high for sinigrin when compared to tamoxifen. The protein, iNOS docked with sinigrin possessed a high Libdock score. Sinigrin and tamoxifen passed the Lipinski’s rule of five which evaluates the drug-likeness of plant derived compounds. The suitability of sinigrin as a lead candidate for the drug industry was revealed by ADMET and TOPKAT studies.