Abstract :
In this research, twenty nine analogues having variable inhibition of E.coli were subjected to quantitative structure
activity relationship analysis. Various thermodynamic, electronic and steric parameters were calculated using
Chem 3D package of molecular modeling software Chemoffice 8.0. QSAR models were generated employing
sequential multiple regression method using in–house statistical program VALSTAT. Statistically significant models
with R–values 0.90 were obtained. Models were validated using leave one out and bootstrapping methods. Results
obtained shows that stretch energy, dipole-dipole energy, HOMO energy and Non-1, 4 VDW Energy are
contributing to biological activity. Findings of present study reveal that substituent those decrease the flexibility of
molecule results in increase in antimicrobial potency, aryl substituent would enhance the antimicrobial activity of
compounds and presence of electron withdrawing group in structure is favorable for antibacterial activity of
triazolothiadiazoles.
Keywords: Triazolothiadiazoles; antimicrobials; QSAR; quantitative structure–property relationships.
Keyword :
Triazolothiadiazoles; antimicrobials; QSAR; quantitative structure–property relationships.