Abstract

COMPUTATIONAL STUDY OF GEOMETRY, MOLECULAR PROPERTIES AND DOCKING STUDY OF ASPIRIN

Mohammad Firoz Khan, Ridwan Bin Rashid and Mohammad A. Rashid

Abstract

In this paper, a computational study of geometry such as bond lengths,bond angles and different molecular properties like MolecularElectrostatic Potential (MESP), Mulliken Charge Distribution, Globaland Local Reactivity Descriptors (chemical hardness, softness,chemical potential, electronegativity, electrophilicity index) etc. andmolecular docking study of Aspirin with human Cyclooygenase-2(COX-2) enzyme have been reported. Hartee–Fock (HF) and B3LYPlevel of theory with 6-31G (d,p) basis set are employed for all sorts ofcalculation. The molecular geometry was compared with theexperimental data and a good agreement with the experimental datawas found. Moreover, the molecular docking study of Aspirin withhuman COX-2 revealed that Aspirin interacts with the TYR371 and SER513 amino acidresidues with a binding affinity of -6.8 Kcal/mol.

Keywords: Aspirin, Cyclooxygenase-2, Molecular docking, chemical potential, electronegativity.