Insights into Spectral Elucidations, Reactivity Sites, Invitro Assay, Molecular Docking and Pharmacokinetic Studies of Non-Covalently Bonded 4-Aminobenzoic Acid 4-Nitroaniline

Recent studies have shown that the present limited antifungal arsenal and the high toxicity of the chemicals toward the high rates of morbidity and death driven on by fungal infections. Furthermore, because human and fungal cells have many similarities, it might be difficult to find new therapeutic...

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Published inPolycyclic aromatic compounds Vol. 44; no. 3; pp. 1722 - 1744
Main Authors Dexlin, X. D. Divya, Tarika, J. D. Deephlin, Kumar, S. Madhan, Rathika, A., Beaula, T. Joselin
Format Journal Article
LanguageEnglish
Published Philadelphia Taylor & Francis 15.03.2024
Taylor & Francis Ltd
Subjects
anti-fungal
Biocompatibility
Body organs
Bonding strength
Chemical bonds
Chemical interactions
docking
Fungi
Fungicides
Interactions
Molecular docking
Morbidity
Neurological system
optimization
para-Aminobenzoic acid
pharmaceutical
Pharmacokinetics
Stability analysis
Therapeutic targets
Toxicity
Vibration mode
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Summary:Recent studies have shown that the present limited antifungal arsenal and the high toxicity of the chemicals toward the high rates of morbidity and death driven on by fungal infections. Furthermore, because human and fungal cells have many similarities, it might be difficult to find new therapeutic targets. Mycoses are fungal illnesses that can affect the skin, nails, body hair, internal organs including the lungs, and bodily systems like the neurological system. In the current investigation, a molecule called 4-aminobenzoic acid 4-nitroaniline that was identified through certain FT-IR and UV spectral studies. Suitable basis sets were used to study the molecular geometry. Based on the PED results, vibrational assignments have been created for all vibrational modes. The NBO analysis was used to investigate the molecular stability and bond strength, which are relevant for bioactivities. Through NCI and IRI investigations, the chemical interactions inside the molecule were examined. Molecular docking research was carried out using the anti-fungal proteins after NABA was screened for its anti-fungal activity to validate the substance's powerful anti-fungal action against pathogenic fungi. The pharmokinetic properties were expected to be determined by drug likeness and the ADMET parameters. Accordingly, the NABA molecule is recommended for the anti-fungal medications.
ISSN:1040-6638
1563-5333
DOI:10.1080/10406638.2023.2205152