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 Molecular
Electrostatic Potential (MESP), Mulliken Charge Distribution, Global
and Local Reactivity Descriptors (chemical hardness, softness,
chemical potential, electronegativity, electrophilicity index) etc. and
molecular docking study of Aspirin with human Cyclooygenase-2
(COX-2) enzyme have been reported. Hartee–Fock (HF) and B3LYP
level of theory with 6-31G (d,p) basis set are employed for all sorts of
calculation. The molecular geometry was compared with the
experimental data and a good agreement with the experimental data
was found. Moreover, the molecular docking study of Aspirin with
human COX-2 revealed that Aspirin interacts with the TYR371 and SER513 amino acid
residues with a binding affinity of -6.8 Kcal/mol.

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