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Assessment of Molecular Property and Bio-Activity Scores of Imines Derived from Disubstituted Aromatic Aldehydes and 4-Amino Antipyrine using Molinspiration
The imines derived from 4-amino antipyrine were selected for the assessment of molecular property and bio-activity scores using molinspiration software as the literature reveals the importance of the 4-amino antipyrine. The structures of the fifteen imine compounds were drawn using molinspirstion software. All the fifteen compounds obeyed Lipinski’s rule and showed good likeness scores. MiLog P values of these compounds were found below 5 that means these compounds showed good permeability across cell membrane. All compounds were found to have TPSA in the range of 39.228-85.554 and were well below 160. Low molecular weight drug molecules (<500) means they are easily transported, diffuse and absorbed as compared to heavy molecules. All the compounds were found to have number of hydrogen bond donors < 3 and number of hydrogen bond acceptors < 7 which were found to be within Lipinski’s limit i.e. less than 5 and 10 respectively. These indicated that these compounds were easily bind to the receptor and further the calculation of bio-activity scores by calculating the activity scores on the basis of GPCR ligand, ion channel modulator, nuclear receptor ligand , kinase inhibitor, protease inhibitor and enzyme inhibitor indicated that all the compounds were moderately bio-active i.e.,< 0 towards GPCR ligand, ion channel modulator, nuclear receptor ligand , kinase inhibitor, protease inhibitor and enzyme inhibitor. Compared to standard BHT(Butylated hydroxyl toluene)[5.314)] these compounds were found to have good likeness scores(1.683-4.544) Keywords : 4-aminoatipyrine, Lipinski’s rule, MiLog P and BHT.[Full Text Article]