Crystal Growth, Structural, Vibrational, Effects of Hydrogen Bonding(C-H…O and C-H…N), Chemical Reactivity, Antimicrobial Activity, Inhibitory Effects and Molecular Dynamic Simulation of 4-Methoxy-N-(Nitrobenzylidene)-Aniline

Abstract

The present study aims to provide deeper knowledge about the structural, vibrational, chemical, antimicrobial activity, molecular dynamic simulation and drug likeness of synthesized compound 4-Methoxy-N-(nitrobenzylidene)-aniline. The FT-IR and FT-Raman spectra of 4-Methoxy-N-(nitrobenzylidene)-aniline have been recorded in the powder form in the region 4000–500 cm⁻¹ and 3500–50 cm⁻¹. The vibrational analysis were carried out with the help of normal coordinate analysis (NCA). The molecular geometry, hydrogen bonding interaction and vibrational frequencies have been calculated using the density functional method (DFT/B3LYP) with 6-311 G (D) basis set. The natural bond orbital (NBO), atoms in molecule (AIM), and Hirshfeld surface analysis and RDG were applied to evaluate the relative strength of hydrogen bond interactions and represent their effect on the stabilities of molecular arrangements. Related molecules were compared by computation in order to understand the effect of non-bonded interactions (i.e. intermolecular and intramolecular hydrogen bonding). The HOMO and LUMO analysis was used to determine the charge transfer within the molecule. Furthermore, the in vitro antimicrobial study was carried out for the title compound against Aspergillus niger and Staphylococcus aureus. The antimicrobial activity was confirmed on the compounds with molecular docking (A.niger, S.aureus, Homosapians, Sars-Cov-19 and anticancer) studies and molecular dynamic simulation. The non-linear optical (NLO) properties were also analyzed for the molecules.

Keywords:

• QTAIM
• Fukui functions
• ELF and LOL
• RDG
• drug likeness and ADMET

Disclosure statement

No potential conflict of interest was reported by the authors.