Screening of phenolic antibacterial compounds for the prevention of biofouling

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2025-02-24 DOI:10.1016/j.molstruc.2025.141774

Carita Sallomy , Fareeha Kayani , Ari Ora , Tiina Rissanen , Juri Timonen , Jenni Korhonen , Mari Kallioinen-Mänttäri , Maija Lahtela-Kakkonen , Tuomo Laitinen

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Abstract

Various natural phenolic compounds with antibacterial properties hold potential for preventing the undesired formation of bacterial biofilms, such as those occurring on water treatment membranes. In this study, we conducted computational shape-based similarity and pharmacophore-based virtual screenings to identify potential antimicrobial phenolic compounds from a large database of natural compounds. The aim was to discover naturally occurring phenolics that could serve as eco-friendly and cost-effective strategies to prevent biofouling on filtration membranes. The virtual screening was applied to identify antibacterial compounds. Compounds from the screening were validated through experimental antibacterial studies against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). Notably, three compounds—baicalein, piceatannol and methyl gallate exhibited antibacterial activity against both E. coli and S. aureus. In addition, a new compound ([2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-(4-hydroxyphenyl)-4-oxo-4H-furo[2,3-h]chromen-9-yl]acetic acid) was identified as having antibacterial activity. Additionally, we prepared extracts from pine needles, a potential source of industrial by-products, and examined their antibacterial effects.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.