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Vol. 34 No. 12 (2022): Vol 34 Issue 12, 2022

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Synthesis of Carboxamides and Carbothioamides of Phthalimide: Molecular Modeling and Biological Investigation

https://doi.org/10.14233/ajchem.2022.24042
Renu Gavadia
Department of Chemistry, Maharshi Dayanand University, Rohtak-124001, India
Jyoti Rasgania
Department of Chemistry, Maharshi Dayanand University, Rohtak-124001, India
Komal Jakhar
Department of Chemistry, Maharshi Dayanand University, Rohtak-124001, India

Corresponding Author(s) : Komal Jakhar

komal.jakhar@rediffmail.com

Asian Journal of Chemistry, Vol. 34 No. 12 (2022): Vol 34 Issue 12, 2022

Abstract

A series of carboxamide and carbothioamide derivatives of phthalimide have been synthesized efficiently by employing water as a green reaction media. The synthesized N-substituted phthalimide derivatives have been characterized by spectroscopic, elemental and their quantum parameters, including molecular orbital energies are deduced by DFT modeling. The molecular docking of synthesized derivatives against B-DNA (pdb:1bna) displays favourable binding interactions and satisfactory docking scores, predicting their significant antimicrobial efficacy. The synthesized phthalimide derivatives were screened for in vitro antimicrobial and antioxidant activity using broth microdilution method and DPPH radical scavenging assay, respectively. Some of the title compounds exhibited promising the antimicrobial and antioxidant potential. The pharmacokinetics parameters and bioavailability of the title compounds were accessed by in silico ADMET analysis to envisage their drug efficacy.

Keywords

Phthalimide Phthalimide Urea Urea Molecular docking Molecular docking Antimicrobial Antimicrobial Antioxidant Antioxidant ADMET analysis ADMET analysis
Gavadia, R., Rasgania, J., & Jakhar, K. (2022). Synthesis of Carboxamides and Carbothioamides of Phthalimide: Molecular Modeling and Biological Investigation. Asian Journal of Chemistry, 34(12), 3231–3242. https://doi.org/10.14233/ajchem.2022.24042
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