Tanmoy Chakraborty
Manipal University Jaipur, India
Title: QSAR study of Benzimidazole Type of Fluconazole Analogues Invoking Quantum Mechanical Density Functional Based Descriptors
Biography
Biography: Tanmoy Chakraborty
Abstract
Recently Hui-Zhen Zhang et al., reported a series of benzimidazole type of fluconazoles which have potent antimicrobial activity. They synthesized and characterized 27 analogs invoking 1H NMR, 13C NMR, IR, MS and HRMS spectra. An antimicrobial activity of all the newly synthesized compounds has been done in vitro conditions by using two-fold serial dilution technique. The derivative 3, 5-bis (trifluoromethyl) phenyl benzimidazoles exhibits comparable and even stronger antibacterial and antifungal efficiency in comparison with reference drugs such as Chloromycin, Norfloxacin and Fluconazole. In this venture we have tried to make a qualitative correlation between experimental antimicrobial activity and computed Density Functional Theory (DTF) based global quantum mechanical descriptors of instant bio-active compounds. The effect of substitutions on the experimental activities is explained invoking Global Descriptors. Local descriptors have been used to identify site selectivity and mechanistic pathways of bio-active molecules. Finally we have adopted multi linear regression analysis methodology to model the experimental activities of instant organic bio active compounds in terms of DFT based descriptors through Quantitative Structure Activity Relationship / Quantitative Structure Property Relationship (QSAR / QSPR) analysis.