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

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Facile Green Synthesis of Bromoaniline Molecules: An Experimental and Computational Insight into their Antifungal Behaviour

https://doi.org/10.14233/ajchem.2022.23994
Naruti Longkumer
Department of Chemistry, Nagaland University, Lumami-798627, India
Kikoleho Richa
Department of Biotechnology, St. Joseph University, Chumoukedima-797115, India
Rituparna Karmaker
Department of Chemistry, Nagaland University, Lumami-798627, India
Basanta Singha
Department of Chemistry, Nagaland University, Lumami-798627, India
Upasana Bora Sinha
Department of Chemistry, Nagaland University, Lumami-798627, India

Corresponding Author(s) : Upasana Bora Sinha

upasanabsinha@gmail.com

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

Abstract

Through the bromination of organic substrates using cetyltrimethylammonium tribromide (CTMATB), a series of bromoanilines have been synthesized using a greener synthetic process. The synthesized bromoanilines were optimized by testing for antifungal activity against Fusarium oxysporum, Penicillium italicum, Candida albicans and Aspergillus niger. The ADMET profiling was studied to determine the drug likeliness of the compounds. In silico studies were done to understand the ligand-protein interaction of the compounds with a target protein. Density functional theory (DFT) studies have been carried out in order to study the reactivity of the compounds through their bandgap energy to supplement and validate the antifungal property of the synthesized compounds.

Keywords

Bromo compounds Bromo compounds Antifungal Antifungal Density functional theory Density functional theory Molecular docking Molecular docking ADMET ADMET
Longkumer, N., Richa, K., Karmaker, R., Singha, B., & Bora Sinha, U. (2022). Facile Green Synthesis of Bromoaniline Molecules: An Experimental and Computational Insight into their Antifungal Behaviour. Asian Journal of Chemistry, 34(12), 3115–3124. https://doi.org/10.14233/ajchem.2022.23994
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