PM3 Based Quantitative Structure Activity Relationship (QSAR) Study on 9-Benzyladenines Derivatives

Abstract

With the help of PM3 calculations using Cache software   QSAR study has been made on 9-benzyladenines derivatives   as adenosine deaminase inhibitors. For QSAR prediction, the   3D modelling and geometry optimization of all the derivatives   of 9-benzyladenines have been done with the help of PC   Model software using the semi-emperical PM3 Hamiltonian.   The MOPAC calculations have been performed with Win   MOPAC 7.21 software by applying key words Charge=0,   Gnorm-0.1, Bonds, Geo-ok, vector density. The values of   descriptors: heat of formation (ΔH_f); molecular weight (m.w.);   total energy (TE); eigen value of highest occupied molecular   orbital (εHOMO); eigen value of lowest unoccupied molecular   orbital (εLUMO); absolute hardness (η) and electronegativity   (χ), have been evaluated by PM3 methods. The correlation   and cross validation coefficient values of the QSAR models   are above 0.89 and 0.69, respectively. The combination of   descriptors providing the best coefficient values are ΔH_f, m.w.,   TE and εHOMO.