In-vitro antidiabetic activity, theoretical investigation by DFT and molecular docking of mono oxo vanadyl (IV) azomethine macromolecule

Prospective antidiabetic applicant [VO(IV)HBDB] was synthesized qualitatively and rapidly, spending HBDB of the mode N, N′-bis (2-hydroxy benzylidene)-1,2-diaminobenzene/Salophen a well familiar Schiff base with myriad property. Interesting and valuable details of physical and electronic properties,...

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Bibliographic Details
Published in:Journal of the Indian Chemical Society 2023-07, Vol.100 (7), p.101033, Article 101033
Main Authors: Gandhimathi, R., Anbuselvi, S., Saranya, R.
Format: Article
Language:English
Subjects:
Antidiabetic
DFT
Molecular docking
Monooxo vanadyl complex
NLO
α-glucosidase inhibition
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Summary:Prospective antidiabetic applicant [VO(IV)HBDB] was synthesized qualitatively and rapidly, spending HBDB of the mode N, N′-bis (2-hydroxy benzylidene)-1,2-diaminobenzene/Salophen a well familiar Schiff base with myriad property. Interesting and valuable details of physical and electronic properties, band gap energy, electronic configuration, and NLO possessions of the complex were reported. The complex consent with extraordinary NLO property accords with first-order hyperpolarizability. The impressiveness of the monooxo Vanadyl complex is elevated further by biological applications. The antibacterial evaluation accounts that [VO(IV)HBDB] shows greater activity than HBDB. DPPH scavenging report demonstrates that [VO(IV)HBDB] exhibits greater antioxidant potential than standard assay. Subsequently, in-vitro antidiabetic activity with α-glucosidase enzyme was also excellent. Molecular docking with α-glucosidase protein of PDB id: 3 WY1 illustrates greater binding energy of about −12.3 kcal/mol defined for [VO(IV)HBDB] than HBDB roughly −7.6 kcal/mol with more amino acid binding residues. The above-disclosed findings of HBDB and its complex firmly sustenance the biochemists and pharmacological field. [Display omitted] •[VO(IV)HBDB] Salophen complex synthesized via the microwave-assisted method.•Experimental results well support the theoretical data.•Excellent NLO property than standard Urea.•Potential antibacterial activity of the complex.•Good biocompatible character of [VO(IV)HBDB], particularly alpha-glucosidase inhibition with 3WY1 protein.
ISSN:0019-4522
DOI:10.1016/j.jics.2023.101033