Publications 2023

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https://hdl.handle.net/20.500.14170/3705

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Browsing Publications 2023 by Author "Abd Halim A.N."
  • Publication
    In vitro antimicrobial activities, molecular docking and density functional theory (DFT) evaluation of natural product-based vanillin derivatives featuring halogenated azo dyes
    ( 2023-01-01)
    Ngaini Z.
    ;
    Hissam M.A.
    ;
    Mortadza N.A.
    ;
    Abd Halim A.N.
    ;
    Adibah Izzati Daud
    Chemical modification of active scaffolds from natural products has gained interest in pharmaceutical industries. Nevertheless, the metabolites extraction is time-consuming while the lead is frequently mismatched with the receptor. Here, the diazo coupling approach was introduced to generate a series of vanillin derivatives featuring halogenated azo dyes (1a-h). The vanillin derivatives showed effective inhibition of S. aureus (7-9 mm) and E. coli (7-8 mm) compared to the parent vanillin, while 1b had the highest inhibition zone (9 mm) against S. aureus comparable to the reference ampicillin. The presence of N = N, C = O, -OH, -OCH3 and halogens established strategic binding interactions with the receptor. The potential vanillin-azo as an antimicrobial drug was supported by in silico docking with penicillin-binding proteins and DFT (using Gaussian 09) with binding affinity −7.5 kcal/mol and energy gap (Egap) 3.77 eV, respectively. This study represents a significant advancement in drug discovery for effective antibiotics with excellent properties.