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Theoretical and experimental verification of molecular properties of novel benzamide derivatives using computational platforms and in vitro antibacterial activity

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Abstract

A series of N-(benzo[d]oxazol-2-ylcarbamothioyl)-2/4-substituted benzamides were synthesized by the reaction of 2-aminobenzoxazole with apposite benzoyl isothiocyanate. The structure of the newly synthesized compounds was confirmed by chemical tests, elemental (C, H, N, and S), and spectral (IR, 1H NMR, 13C NMR, and mass) analysis. All the synthesized compounds were evaluated experimentally for their antibacterial activity against Gram-positive and Gram-negative bacteria. The test results show moderate to potent antibacterial activity compared to the standard drug. The binding interactions of newly synthesized ligand and protein were correlated using a molecular docking study using a binding pocket of GlcN-6-P synthase.

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Acknowledgements

We greatly acknowledge the Principal, RCOEM, and Head of the Chemistry Department, RCOEM, Nagpur for providing laboratory facilities for experimental work. Special thanks to the Head of the Department of Bio-Chemistry, Dr. Ambedkar College, Nagpur for screening the compounds for antibacterial activity.

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Authors and Affiliations

  1. Department of Applied Chemistry, Shri Ramdeobaba College of Engineering and Management, Nagpur, Maharashtra, 440013, India

    Poonam M. Wanjari & Avinash V. Bharati

  2. Y. B. Chavan College of Pharmacy, Dr. Rafiq Zakaria Campus, Aurangabad, Maharashtra, 431001, India

    Santosh N. Mokale

  3. P. G. Department of Chemistry, Rashtrasant Tukdoji Maharaj Nagpur University, Nagpur, Maharashtra, 440033, India

    Vishwas N. Ingle

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  1. Poonam M. Wanjari
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  2. Santosh N. Mokale
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  3. Avinash V. Bharati
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  4. Vishwas N. Ingle
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Correspondence to Poonam M. Wanjari.

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Wanjari, P.M., Mokale, S.N., Bharati, A.V. et al. Theoretical and experimental verification of molecular properties of novel benzamide derivatives using computational platforms and in vitro antibacterial activity. Med Chem Res 30, 655–663 (2021). https://doi.org/10.1007/s00044-020-02671-9

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  • DOI: https://doi.org/10.1007/s00044-020-02671-9

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