DFT Explorations on the spectral, non-covalent interactions and the invitro analysis of a synthesized anti-bacterial nanocomposite pure hydroxyapatite

• Published in: Journal of molecular structure 2022-09, Vol.1264, p.133270, Article 133270
• Main Authors: Divya Dexlin, X.D., Mariappan, A., Deephlin Tarika, J.D., Shiny, C.L., Joselin Beaula, T.
• Format: Article
• Language: English
• Subjects: Admet; Dft; Docking; Edax; Rdg; Sem
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.133270

•Pure HAp suggested for anti-bacterial medication.•RDG reveals non-covalent interactions.•Vibrational investigations promote functional groups.•SEM TEM confirm main elements.•DFT computations deep-rooted the stability. Pathogenic bacteria infection is a major public health problem due to the high morbidity and mortality rates, as well as the increased expenditure on patient management. Although there are several options for antimicrobial therapy, their efficacy is limited because of the occurrence of drug-resistant bacteria. As antibiotics become less efficient, a rising number of illnesses, including pneumonia, TB, blood poisoning, gonorrhoea, and foodborne diseases are becoming more complicated. To control this, the discoveries of novel antibacterial drugs are encouraged in recent times. The aim of our present study is to prefer a nanomaterial for delivering antibiotics and provides an opportunity to improve the efficiency of the antibacterial regimen. More preferably, the most potential nanomaterial, inorganic pure Hydroxyapatite (HAp) is chosen because of its biocompatibility and bioactivity. A pure HAp was synthesized using the sol-gel technique and characterised by X-ray diffraction, FT-IR and UV-Vis techniques. In addition, the HAp nanoparticle was characterized by SEM, TEM and EDAX analyses, which confirms the morphology and presence of main elements. Moreover, Computational DFT method was performed using the B3PW91 functional method to achieve the molecular optimization whereas NBO analysis was preferred to study the interaction and bond stability which is primarily responsible for the biological activity. The FMO analysis with a band gap value of 2.96 eV signifies that the material would be both stable and bioactive in nature. The UV–Vis and FT-IR spectra were predicted to explore the electronic transitions and functional outcomes. Docking analysis shows minimum binding energy and predicted to have antibacterial activity and the antibacterial test also merely confirms the potent antibacterial activity against bacterial strains. Drug likeness and ADMET factor are used to predict the pharmokinetic features of HAp. From the results, it is set up that the HAp particle is well crystallised, optimised and suggested for the prevention of any bacterial infection. [Display omitted]