Natarajan Elangovan

The new bis-imine Schiff base N,N'-(1,2-phenylene)bis(1-(4-fluorophenyl) methanimine) (2A) was synthesized by combining 1,2-phenylenediamine with 4-fluorobenzaldehyde. This compound was fully characterized using FT-IR, UV–Vis, NMR, and cyclic voltammetry analysis. The DFT computation at the B3LYP/cc-pVDZ level was used to identify the compound's structure, electronic properties, FMO, MEP, NBO analysis, charge analysis, and vibrations. The FTIR spectrum shows 108 normal modes and compares them with experimental FT-IR spectra. The results were quite close, which confirmed the vibrational assignments for the molecule. The hypothesized structure was backed up by both theoretical and experimental NMR evidence. The FMO investigation found a HOMO–LUMO energy gap of 3.85 eV, which means that the chemical is moderately stable and reactive. The NBO, MEP, RDG, and ALIE investigations provided information on electron delocalization, reactive sites, and non-covalent interactions. Molecular docking experiments showed that 2A interacts well with biological targets, suggesting it could be used as a drug. This study demonstrates how experimental and theoretical approaches can work together to elucidate the electrical structure, structural integrity, and reactivity of fluorinated bis-Schiff base derivatives.

This study emphasises the Synthesis of novel bis-Schiff base derivatives via the condensation reaction of two different aldehydes with a aromatic diamine. This reaction was carried out between p-phenylenediamine with 4-chlorobenzaldehyde and 2,4-dichlorobenzaldehyde. The study will explain the structural comparison between the compound PP4CLB and PP24CLB. The synthetic compounds’ configurations were verified by DFT calculations, and their structural integrity was verified by NMR, Raman, and IR spectroscopy. To provide a detailed characterisation of molecular properties, the study included a wide range of analyses, such as the assessment of molecular electrostatic potential, frontier molecular orbitals, and HOMO-LUMO energy gaps. For our molecular docking analysis, we used the Tdp1 catalytic domain in complex with an inhibitor (PDB ID: 6W7J) protein as the target. Both PP4CLB and PP24CLB used the same protein structure. The docking results indicated that PP24CLB demonstrated a marginally superior binding affinity (–8.03 kcal/mol) relative to PP4CLB (–7.89 kcal/mol). The interaction analysis showed that both ligands made several stabilising connections in the active site of 6W7J. PP24CLB had two hydrogen bonds and other non-covalent interactions. On the other hand, PP4CLB had other non-covalent interactions. The PASS prediction showed that our compound is very likely to have biological activity, with a Pa value of 0.849. This Pa score means that the compound is very likely to work as a Glycosylphosphatidylinositol phospholipase D (GPI-PLD) inhibitor.

Terephthalaldehyde and 2,3-dihydrobenzo­[b]­dioxin-6-amine were used to synthesize the Schiff base compound (1E,1′E)-1,1′-(1,4-phenylene)­bis­(N-(2,3-dihydrobenzo­[b]­dioxin-6-yl)­methanimine) (TPH14BZ). FT-IR, NMR, UV–visible, and fluorescence spectroscopy were employed to characterize the synthesized compound. Using the 6-311G­(d,p) basis set and the DFT/B3LYP method, the optimized molecular geometry of TPH14BZ was computed. Density functional theory (DFT) calculations were then employed to investigate the fundamental reactive properties. At the B3LYP/6-311G­(d,p) level, natural bond orbital (NBO) analysis was carried out to investigate electron density delocalization, intramolecular charge transfer (ICT), and intermolecular hydrogen bonding. Plots of the density of states (DOS) were examined and discussed. Molecular electrostatic potential (MEP), electron localization function (ELF), and localized orbital locator (LOL) studies were employed to supplement the analysis of frontier molecular orbitals (FMOs). Thermodynamic characteristics and the HOMO–LUMO energy gap were assessed. Visual information about the compound’s reactivity patterns was obtained through topological and MEP analyses. NBO and charge distribution studies found localized charges surrounding the molecular moiety. The biologically active binding sites and their interaction profiles in the synthesized compound were validated through molecular docking studies.

A novel Schiff base derivative, (E)-1-(2,4-dichlorophenyl)-N-(6-methylbenzo [d]thiazol-2-yl)ethan-1-imine (2A6M24D), was successfully synthesized via the condensation reaction of 2-amino-6-methylbenzenethiazole and 2,4-dichloroacetophenone under reflux condition. The synthesised compound structural and electronic properties were examined using multiple spectroscopic techniques, including FT-IR, FT-Raman, UV-vis, fluorescence, and NMR spectroscopy (¹H and ¹³C). The molecular geometry, vibrational frequencies, and electronic properties were further analyzed through Density Functional Theory (DFT) calculations at the B3LYP/cc-pVDZ level. A strong correlation between theoretical and experimental results was observed, confirming the molecular structure and stability. MESP and FMO analyses provided insights into charge distribution and chemical reactivity, while Natural Bond Orbital (NBO) studies elucidated electron delocalization and intramolecular interactions. The NLO properties were evaluated, indicating potential applications in optoelectronic devices. NMR studies were performed experimentally, and the spectra were theoretically analyzed using the GIAO method, showing good agreement between computed and observed chemical shifts. Molecular docking studies were performed to assess the pharmacological potential of the 2A6M24D Schiff base, revealing significant binding interactions with biological targets, primarily via hydrophobic and π-π stacking interactions. The moderate binding affinity suggests that the 2A6M24D compound could serve as a starting material for further drug development. The comprehensive spectroscopic and computational analysis confirms the structural, electronic, and pharmacological relevance of the synthesized 2A6M24D compound, highlighting its potential applications in medicinal chemistry and materials science.