CALCULATION OF MOLECULAR LIPOPHILICITY AND DRUG LIKENESS FOR FEW SCHIFF BASES DERIVED FROM 4- AMINO ANTIPYRINE
Abstract
Author(s): Dr. (Mrs) G. Valli & A. Jayalakshmi
Schiff bases derived from 4-aminoantipyrine were selected for the calculation of molecular liphophilicity and drug likeness using molinspiration software. Seventeen Schiff bases structure were drawn using online molinspiration software for the bio-activity prediction as the literature resources reveals the importance of 4-amino antipyrine Schiff bases. All the seventeen compounds obeys lipinski’s rule and showed drug likeness score. MiLog P values of these compounds were found to be below 5 that means these compounds showed good permeability across cell membrane. TPSA in the range of 39.228-85.127(well below 160 ?2) and n violations =0 ,molecular mass <500 ,n rotb < 5 .No of hydrogen bond donors = 5 ( The sum of OHs and NHs ),No of hydrogen bond acceptor <8 ( The sum of Os and Ns ) were observed for these compounds. These indicated that these compounds can easily bind to receptor and were taken further for the calculation of bioactivity score by calculating the activity score of GPCR ligand, ion channel modulator, nuclear receptor legend, kinase inhibitor, protease inhibitor and enzyme inhibitor. All the compounds were found to exhibit moderately bio-active i.e.,< 0 as as GPCR ligands, Ion channel modulator, Kinase inhibitor, Nuclear receptor ligand, Protease inhibitor and Enzyme inhibitor .Compared to the Standard BHT[(butylated hydroxyl toluene) (5.435).], these compounds were found to have good drug likeness score.(1.683-4.544). Keywords: 4-amino antipyrine, Lipinski,s rule, MiLog P and BHT
