Molecular docking studies of bioactive compounds from Abutilon hirtum (Lam). Sweet (Malvaceae)

The present investigation was aimed at controlling metastasis and cell proliferation in cancer by molecular docking of the previously isolated molecules of Abutilon hirtum with the targets Urokinase plasminogen activator (uPA) and its receptor urokinase (uPA)-type plasminogen activator receptor (uPAR) protein. Among all the ligands docked with the two selected target protein molecules, 2, 4-dihydroxybenzoic acid had an efficient docking score of-4.94 with target protein uPA. Likewise it showed a docking score of-4.03 with three bonds with uPAR. 3, 4, 5-trihydroxybenzoic acid interacted with uPA with a G-Score of-5.05 whereas it had very less interaction with uPAR. The standard control drug Docetaxel formed two hydrogen bonds with uPAR; with very least G Score of-1.21. It showed no significant interaction with uPA. The ligand molecules selected for docking interacted with the selected protein target molecules at their active sites (involved in protein-protein, uPA-uPAR interaction) and nearby amino acid residues from the setup made from Grid Generation Panel. The results clearly indicated that the ligand molecules can be used as potential small molecule inhibitors of the drug targets uPAand uPAR that can possibly control the metastasis or other related factors responsible for the spreading of human prostate cancer