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Qsar Study of Derivatives for Antifungal Evaluation of Novel Benzimidazole Type of Fluconazole Analogues Invoking Quantum Mechanical Descriptors

Author

Listed:
  • Seema Dhail

    (Department of Science, Manipal University, India)

  • anmoyChakraborty

    (Department of Chemistry, Manipal University, India)

Abstract

Recently Hui Zhen Zhang et al. reported a series of benzimidazole type of fluconazole. They synthesized and characterized them by 1H NMR, 13C NMR, IR, MS and HRMS spectra. An antimicrobial activity of all the newly synthesized compounds has done in in vitro conditions by using two-fold serial dilution technique. Compound named as 3,5-bis(trifluomethyl)phenyl benzimidazoles gave comparable and even stronger antifungal efficiency in comparison with reference drugs such as Chloromycin, Norfloxacin and Fluconazole. They synthesized 27 analogs of benzimidazole. In this report, we have tried a qualitative correlation of antifungal activity of a series of benzimidazolein terms of their computed DFT based global quantum mechanical descriptors. The effects of substitutions on the experimental activities of the instant compounds are explained invoking Global descriptors. Local descriptors have been used to mention site selectivity and mechanistic pathways of bio-active molecules. Finally, QSAR models were derived by means of k nearest neighbours and by Genetic Programming (GP) approaches.

Suggested Citation

  • Seema Dhail & anmoyChakraborty, 2018. "Qsar Study of Derivatives for Antifungal Evaluation of Novel Benzimidazole Type of Fluconazole Analogues Invoking Quantum Mechanical Descriptors," Organic & Medicinal Chemistry International Journal, Juniper Publishers Inc., vol. 7(1), pages 2-8, May.
    • Handle: RePEc:adp:jomcij:v:7:y:2018:i:1:p:2-8
    DOI: 10.19080/OMCIJ.2018.07.555702
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