QSAR modeling and molecular docking studies of 2-oxo-1, 2-dihydroquinoline-4- carboxylic acid derivatives as p-glycoprotein inhibitors for combating cancer multidrug resistance

Design, Synthesis, and Molecular Docking Studies of Integrated Benzylidenethiazolidine‐2,4‐Dione and Thieno[2,3‐d]pyrimidine‐6‐Carboxylate Derivatives as Potent Antidiabetic agents

“…The RCSB Protein Data Bank was used to obtain the coordinates of the crystal structures of human pancreatic alpha-amylase in complex with nitrite and acarbose (PDB ID: 2QV4) and human lysosomal acid alpha-glucosidase (PDB ID: 5NN3). [44] The receptor preparation module was used to construct the proteins once these PDB files were introduced into the MOE suite. The 3D structures were rectified and polar and non-polar hydrogens were added.…”

“…The building module of MOE 2009 software was used to create and optimise the structures of the compounds and acarbose. The RCSB Protein Data Bank [43][44][45] was used to obtain the coordinates of the crystal structures of αglucosidase and α-amylase were collected from the protein data (PDB ID: 2QV4, 5NN3) library to generate the α-glucosidase and αamylase structure for molecular docking simulations, placement was set as a triangular matcher, rescoring was set as London dG, number of retaining was set as 10, and the refinement was set as a force field. A total of 10 docked poses have been generated and the pose with the highest docking score was chosen for further investigation of ligand interactions followed by the surface analysis of the poses with good binding affinities and energy optimization at a standard MMFF94 force field level with a 0.0001 kcal/mol energy gradient convergence criterion was performed.…”