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

Abstract

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.