QSRT STUDIES OF 2-(5-ARYL-1, 3, 4-OXADIAZOL-2-YL)-N-(5-METHYLISOXAZOL-3-YL)-ACETAMIDE DERIVATIVES AS AN ANTIMICROBIAL AGENTSAbstract
Quantitative structure relationship techniques (QSRT) is among the most widely used computational technology for analog-based drug design. A molecular modeling approach using theoretical, computational analysis through chem sketch ACD lab online software was done for determination of probable antimicrobial activity. To develop a pharmacophoric model for inhibition, QSRT parameters PCP, ADME, and toxicity has been used. BCF (Bioconcentration factor), adsorption coefficient, log P, log D values, plasma protein binding, P-gp inhibition, AMES test, hERg inhibition, estrogen receptor, and Lipinski’s type properties have been calculated. From a data set of 11 analogs, it has been concluded that all compounds are non-bio-accumulative, non-endocrine disruptors, non hERg inhibitors, genotoxic and within Lipinski’s criteria. None of the compounds are practically ionizable at various body pH values, and all are zwitterionic compounds. From these data and in-vitro antimicrobial data compounds, 5c and 5f can be exploited for the formulation of bactericide and fungicide with a slight modification in their structure.
S. Marri, R. Kakkerla * and M. P. S. M. Krishna
Department of Chemistry, Satavahana University, Karimnagar, Telangana, India.
07 March 2019
12 June 2019
17 July 2019
01 December 2019