Research Article
Open Access
Assessment of Molecular Property and Bio-Activity Scores of Imines Derived from Disubstituted Aromatic Aldehydes and 4-Amino Antipyrine using Molinspiration
Valli.G1*, Jayalakshmi.A2
1Department of Chemistry, The S.F.R. College, Sivakasi -626123, Virudhunagar District,,
Tamilnadu, India
Valli.G et al /Int.J. Chemical Concepts. 2021, 7(1),pp 63-67.
Abstract
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.