Investigation on molecular and biomolecular spectroscopy of the novel 2BCA molecule to analyse its biological activities and binding interaction with nipah viral protein

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2024-11, Vol.321, p.124737, Article 124737
• Main Authors: Manogaran, Kumaran, Sivaranjani, T., Sengeny, Periandy, Venkatachalapathy, V.S.K., Mahadevan, M., Elangovan, K., Armaković, Stevan, Armaković, Sanja J., Abramović, Biljana F.
• Format: Article
• Language: English
• Subjects: Density Functional Theory (DFT); Drug likeness; ELF and LOL; FT-IR; Molecular docking; NBO; Nipah Virus; NMR; RDG
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2024.124737

[Display omitted] •The molecular structure of 2BCA and its conformer was examined.•The molecular analysed using FT-IR, FT-Raman, NMR, and UV–Vis techniques.•The charge transfer in the molecule is investigated by examining the FMO in relation to NBO research.•The compound’s chemical shift is determined, indicating a favourable change in it.•The assignments are completed based on the Total Energy Distribution (TED). The molecule of 2-Biphenyl Carboxylic Acid (2BCA), which contains peculiar features, was explored making use of density functional theory (DFT) and experimental approaches in the area of quantum computational research. The optimised structure, atomic charges, vibrational frequencies, electrical properties, electrostatic potential surface (ESP), natural bond orbital analysis and potential energy surface (PES) were obtained applying the B3LYP approach with the 6–311++ G (d,p) basis set.. The 2BCA molecule was examined for possible conformers using a PES scan. The methods applied for spectral analyses included FT-IR, FT-RAMAN, NMR, and UV–Vis results. Vibrational frequencies for all typical modes of vibration were found using the Potential Energy Distribution (PED) data. The UV–Vis spectrum was simulated using the TD-DFT technique, which is also seen empirically. The Gauge-Invariant Atomic Orbital (GIAO) approach was employed to model and study the 13C and 1H NMR spectra of the 2BCA molecule in a CDCL3 solution. The spectra were then exploited experimentally to establish their chemical shifts. To predict the donor and acceptor interaction, the NBO analysis was used. The electrostatic potential surface was employed to anticipate the locations of nucleophilic and electrophilic sites. Hirshfeld surfaces and their related fingerprint plots are exploited for the investigation of intermolecular interactions. Reduced Density Gradient (RDG) helps to measure and illustrate electron correlation effects, offering precise insights into chemical bonding, reactivity, and the electronic structure of 2BCA. According to Lipinski and Veber’s drug similarity criteria, 2BCA exhibits the typical physicochemical and pharmacokinetic properties that make it a potential oral pharmaceutical candidate. According to the findings of a molecular docking study, the 2BCA molecule has promise as a treatment agent for the Nipah virus (PDB ID: 6 EB9), which causes severe respiratory and neurological symptoms in humans.