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

Seema Dhail and anmoyChakraborty
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Seema Dhail: Department of Science, Manipal University, India
anmoyChakraborty: Department of Chemistry, Manipal University, India

Organic & Medicinal Chemistry International Journal, 2018, vol. 7, issue 1, 2-8

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.

Keywords: juniper publishers:Medicinal Chemistry; Biochemistry Journal; Pharmacology Journal; biochemical pharmacology; molecular pharmacology; biochemistry; open access journals; peer reviewed journals; Open Access; Journal of Molecular Biochemistry; International Research Journal of Pure and Applied Chemistry; World Journal of Biological Chemistry; Biochemistry and Analytical Biochemistry; Biochemistry & Physiology: Open Access; Molecular Biology International; Plant Biochemistry & Physiology; International Journal of Molecular Sciences; Journal of Clinical and Medical Genomics; Environmental Analytical Chemistry; Medicinal Chemistry; Juniper publishers reivews (search for similar items in EconPapers)
Date: 2018
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DOI: 10.19080/OMCIJ.2018.07.555702

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