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  1. Fulltext Environmentally Benign Water-Soluble Sodium L-2-(1-Imidazolyl) Alkanoic Acids as New Corrosion Inhibitors for Mild Steel in Artificial Seawater
    Haque J, Zulkifli MFR, Ismail N, Quraishi MA, Mohd Ghazali MS, Berdimurodov E, et al.
    ACS Omega, 2023 Jul 18;8(28):24797-24812.
    PMID: 37483193 DOI: 10.1021/acsomega.3c00366
    Three novel natural amino acid-derived sodium L-2-(1-imidazolyl) alkanoic acids (IZSs), namely, sodium 2-(1H-imidazol-1-yl)-4-methylpentanoate (IZS-L), sodium 2-(1H-imidazol-1-yl)-3-phenylpropanoate (IZS-P), and sodium 2-(1H-imidazol-1-yl)-4-(methylthio)butanoate (IZS-M), were investigated as corrosion inhibitors. The IZSs were synthesized following the green chemistry principles, and their structure was characterized using FTIR and NMR techniques. The corrosion study results reveal that a moderate concentration of IZSs (having low solution conductivity) showed potential corrosion inhibition for mild steel in artificial seawater. At longer immersion, IZS-P forms a uniform protective film and exhibits the potential inhibition efficiency of 82.46% at 8.4 mmol L-1. Tafel polarization results reveal that IZS-P and IZS-M act as mixed types with an anodic predominantly corrosion inhibitor. The electrochemical impedance spectroscopy results signify that IZSs inhibit mild steel corrosion through the formation of an inhibitor film on the metal surface, which was further confirmed by the FTIR, SEM, EDX, and XPS studies. DFT result shows that in IZS-P, the benzylic group (-CH2-Ph) has greater electron distribution compared to isobutyl (-CH2CH(CH3)2) in IZS-L and methythioethyl group (-CH2CH2SCH3) which supported the corrosion inhibition performance at longer immersion [IZS-P (82.46%) > IZS-M (67.19%) > IZS-L (24.77%)].
  2. Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions
    Borikhonov B, Berdimurodov E, Kholikov T, Nik WBW, Katin KP, Demir M, et al.
    J Mol Model, 2024 Oct 02;30(11):359.
    PMID: 39356293 DOI: 10.1007/s00894-024-06157-y
    CONTEXT: This study addresses the development of sustainable pyridinium ionic liquids (ILs) because of their potential applications in agriculture and pharmaceuticals. Pyridinium-based ILs are known for their low melting points, high thermal stability, and moderate solvation properties. We synthesized three novel pyridinium-based ILs: 1-(2-(isopentyloxy)-2-oxoethyl)pyridin-1-ium chloride, 1-(2-(hexyloxy)-2-oxoethyl)pyridin-1-ium chloride, and 1-(2-(benzyloxy)-2-oxoethyl)pyridin-1-ium chloride. The biological activities of these compounds were evaluated through plant growth promotion, herbicidal, and insecticidal assays. Our results show that the benzyloxy derivative significantly enhances wheat and cucumber growth, whereas the isopentyloxy compound has potent herbicidal effects. Computational methods, including DFT calculations and molecular docking, were applied to understand the structure‒activity relationships (SARs) and mechanisms of action.

    METHODS: The computational techniques involved dispersion-corrected density functional theory (DFT) with the B3LYP functional and the 6-311G** basis set. Grimme's D3 corrections were included to account for dispersion interactions. The calculations were performed via GAMESS-US software. Quantum descriptors of reactivity, such as ionization potential, electron affinity, chemical potential, and electrophilicity index, were derived from the HOMO and LUMO energies. Molecular docking studies were conducted via the CB-Dock server via AutoDock Vina software to predict binding affinities to cancer-related proteins. Petra/Osiris/Molinspiration (POM) analysis was used to predict the drug likeness and other pharmaceutical properties of the synthesized ILs.

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