Investigation of quantum-chemical properties of piroxicam

Abstract

piroxicam is a nonsteroidal anti-inflammatory drug that is commonly used in medical practice. We have studied the quantum-chemical properties of piroxicam, which are vital for understanding of mechanisms of biological and pharmacological activity at a molecular level. The geometry optimization for piroxicam molecule was performed by PM3 method, Polak-Ribiere algorithm. We have determined the distance between atoms, total charge density, characteristics of molecular orbitals (HOMO, LUMO) of piroxicam molecule. Established quantum-chemical properties of piroxicam molecule are the basis of molecular mechanisms of its anti-inflammatory and analgesic action.