Molecular docking studies of pancreatic cancer expressed proteins with Psidium guajava (guava) derived bioactive compounds

Abstract

The current study evaluates the binding affinities (kcal/mol) of different proteins expressed in pancreatic cancer with Psidium guajava derived bioactive compounds by performing molecular docking through auto dock vina. Auto dock vina was used to perform molecular docking between the proteins expressed in pancreatic cancer and P. guajava derived bioactive compounds. Nine proteins and nine ligands were chosen for molecular docking. Among the nine ligands, gemcitabine which is a commercial first-line drug used to treat pancreatic cancer, was selected. The docking output was visualized using the Biovia Discovery Studio visualizer. From the docking results, we found that, out of the nine ligands, quercetin had a better binding affinity than the other ligands and the commercial drug (gemcitabine). SNAI1 docked with quercetin had a binding affinity of -9.6 kcal/mol, which was found to be the highest. In conclusion, it can be said that the compound quercetin derived from the ethanolic extract of the P. guajava has the highest binding affinity, so it can be used for the treatment of pancreatic cancer after modification to its properties so that it has good efficacy and pharmacokinetic properties. Further studies will be based on the in-vitro testing of the extract and gene and protein expression analysis using RT-PCR and MALDI-TOF, respectively.