ADMET Prediction and Molecular Simulation of Desmostachya bipinnata Against Gastric Cancer Protein (PFN1)

Abstract

Being the fourth most prevalent cancer and the second main cause of cancer death globally, gastric cancer is a serious health issue. Despite significant improvements in our knowledge of epidemiology, pathology, molecular causes, and therapeutic options and tactics, as well as a drop in incidence and death, the burden of disease remains high. This work involves development of potential anti-cancer drug from the bioactive compounds of Desmostachya bipinnata, an invasive shrub which is found in all over the state of Tamil Nadu. The compounds of Desmostachya bipinnata were screened for ADMET properties and docked against the profilin-1 (PDB: 4x1l). The protein-ligand complex which formed due to molecular docking, stigmasterol-PFN1 with least binding affinity of -7.34 Kcal/mol is chosen for simulation studies. Dynamics simulation is used to model the firmness and stability of protein-ligand complex. CHARM-GUI and NAMD software is used for dynamic simulation studies for this work.