Identification of Polo-like kinase-1 (PLK-1) inhibitors from <i>Centella asiatica</i> (Gotu Kola) using UHPLC and in-silico approaches

whole plant, which was prepared at room temperature, contained ten bioactive compounds including rutin, quercetin, kaempferol, chlorogenic acid, fisetin, apigenin, asiatic acid, fumaric acid, betulinic acid and ursolic acid identified by UHPLC method. All the identified compounds (ligands) were computed against the PLK-1 (PDB ID: 4A4L) for their molecular docking as well as molecular dynamic (MD) simulation studies through Schrödinger 2021-2022, NY, USA software. As our findings, rutin was identified as a promising PLK-1 inhibitor that exhibited significant docking score -13.07 and high stability within the binding pockets of PLK-1 protein as compared to control drug onvansertib. Furthermore, experimental validation is urgently needed for future translational research to develop rutin as potent PLK-1 inhibitor for treating cancer.