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Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies

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Abstract

1-[([1,1I-Biphenyl]-4-yl](phenyl)methyl]-1H-imidazolium-2,5-dichloro-3,6-dihydroxy-cyclohexa-2,5-diene-1,4-dione (BCAA) and 1-[([1,1I-Biphenyl]-4-yl](phenyl)methyl]-1H-imidazolium-4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (BDDQ) were synthesized and characterized using spectral analysis. The fundamental structural aspects of these derivatives have been examined based on optimized geometry, spectroscopic behavior, intermolecular interaction, chemical reactivity, and molecular docking analysis. The most stable minimum energy conformer of the title molecules was identified by potential energy surface scan along the rotational bonds. Accordingly, global and local chemical reactivity descriptors were investigated. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against different receptors.

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Acknowledgments

Calculations were done at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources), TURKEY.

Author information

Authors and Affiliations

  1. Department of Physics, Fatima Mata National College(Autonomous), Kollam, Kerala, India

    Y. Sheena Mary & Y. Shyma Mary

  2. Faculty of Education, Math. and Sci. Edu, Sivas Cumhuriyet University, 58140, Sivas, Turkey

    Goncagül Serdaroğlu

  3. Department of Industrial Chemistry, Mangalore University, Mangalagangothri, Karnataka, 574199, India

    B. K. Sarojini

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  1. Y. Sheena Mary
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  2. Y. Shyma Mary
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  3. Goncagül Serdaroğlu
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  4. B. K. Sarojini
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Contributions

Sheena Y. Mary: Conceived and designed the experiments, analyzed tools or data, and wrote the paper.

Shyma Y. Mary: Analyzed and interpreted the data and wrote the paper.

Goncagül SERDAROĞLU: Software, interpreted the data, and wrote the paper.

Sarojini B.K.: Designed the experiments, contributed materials, analyzed the data, and wrote the paper.

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Correspondence to Y. Sheena Mary.

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Mary, Y.S., Mary, Y.S., Serdaroğlu, G. et al. Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies. Struct Chem 32, 859–867 (2021). https://doi.org/10.1007/s11224-020-01678-7

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