Screening Tribulus terrestris derived phytochemicals for oral cancer therapy: A molecular docking study

Abstract

A member of the sirtuin family and a NAD+-dependent deacetylase, Sirtuin 1 (SIRT1) plays a multifaceted role in oral cancer. Oral cancer development is significantly influenced by SIRT1 expression levels. By increasing E-cadherin levels, consistent SIRT1 expression enhances epithelial integrity and reduces the risk of invasion and metastasis in oral cancer (103, 104). According to the results, SIRT1 may have a tumor-suppressive function in oral cancer. The biological functions of SIRT1 and its possible therapeutic significance in precancerous oral lesions and oral cancer are examined in this work. In this study, phytocompounds derived from Tribulus terrestris were subjected to structure-based virtual screening (SBVS). The objective was to develop new, strong, and more stable SIRT1 inhibitors. AutoDock VINA, a component of the PyRx 0.8 tool, was used to conduct the study. Out of the twenty compounds, four with high binding affinities were selected for additional in vitro testing based on ligand binding energy.