Benzoic acid derivatives: Anti-biofilm activity in Pseudomonas aeruginosa PAO1, quantum chemical calculations by DFT and molecular docking study

Kınaytürk, Neslihan Kaya; Önem, Ebru; Oturak, Halil

doi:10.4314/bcse.v37i1.14

Cited by 6 publications

(2 citation statements)

References 31 publications

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“…The antibiofilm activity of benzoic acid against S. typhimurium reported herein corroborates a recent study conducted by Rohatgi and Gupta (2023) demonstrating its efficacy against Klebsiella pneumoniae biofilm. Antibiofilm activity of benzoic acid against Pseudomonas aeruginosa has also been reported (Kınaytürk et al 2023).…”

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confidence: 92%

Antibiofilm Activity Of Benzoic Acid Against <em>Salmonella Typhimurium</em>

Kamal,

Khalil

2024

Preprint

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The occurrence and ability of Salmonella typhimurium to withstand the effects of various antibiotics has been extensively recorded. This highlights the necessity for alternative methods to combat Salmonella infections. The current investigation aimed to ascertain the impact of benzoic acid on the extent of surface coverage and biomass of S. typhimurium biofilm after 48 and 72 hours. The findings indicated that all the different doses of benzoic acid (ranging from 3.125% to 50%) resulted in a decrease in the extent of biofilm surface coverage. Benzoic acid exhibited a substantial inhibitory effect on the biofilm biomass at all concentrations. Higher concentrations of benzoic acid led to a decrease in biofilm biomass, suggesting a concentration-dependent response. This finding implies that benzoic acid is effective in managing Salmonella infections.

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Section: 5% 25% 50%mentioning

confidence: 92%

Antibiofilm Activity Of Benzoic Acid Against <em>Salmonella Typhimurium</em>

Kamal,

Khalil

2024

Preprint

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“…Highest occupied molecular orbital (HOMO), molecular electrostatic potential (MEP) map and lowest unoccupied molecular orbital (LUMO) were assessed. Additionally, this theory was used to compute structure-based molecular characteristics such as total energy, electron affinity, ionization energy, frontier molecular orbitals, molecular electrostatic potential and chemical softness [17].…”

Section: Computational Studymentioning

confidence: 99%

Synthesis, crystal structure, DFT calculation and Hirshfeld surface analysis of N-(4-methyl phenyl)-2-(3-nitro-benzamido) benzamide

Mohammed Ayoob,

Emam Hawaiz

2023

Bull. Chem. Soc. Eth.

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A new bis amide N-(4-methylphenyl)-2-(3-nitrobenzamide) benzamide was synthesized from a ring-opening reaction of 2-(3-nitrophenyl)-4H-benzoxazin-4-one, with 4-methyl aniline in a shorten reaction time (1.0 min) and characterized using different spectroscopic techniques (FT-IR, 1H-NMR, 13C-NMR) and single-crystal X-ray diffraction (XRD). In the crystal lattice, the molecules are linked by N–H···O and C–H···O hydrogen bonds. The Hirshfeld surface analysis mapped over shape index, curvedness indices, dnorm revealed strong H...H and H...O/O...H and intermolecular connections a key contributors to crystal packing structure. Density functional theory (DFT) calculations were applied with B3LYP/6-311G(d) level to provide theoretical data along with HOMO-LUMO electronic energy with the MEP map. KEY WORDS: Benzamide, Crystal structure, DFT calculation, Hirshfeld surface Bull. Chem. Soc. Ethiop. 2024, 38(1), 229-239. DOI: https://dx.doi.org/10.4314/bcse.v38i1.17

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Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies

Basaran,

Sogukomerogullari,

Tılahun Muhammed

et al. 2024

ACS Omega

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Metal complexes [FeL], [NiL]·H 2 O, [CuL], and [CoL]·H 2 O were formed by the ligand ( L , 4-fluoro- N ′-(2-hydroxybenzylidene)benzohydrazide) reacting with Fe(OAc) 2 , Ni(OAc) 2 ·4H 2 O, Cu(OAc) 2 ·H 2 O, and Co(OAc) 2 ·4H 2 O. The produced compounds were characterized using a variety of methods, such as NMR, UV–vis, FT-IR, magnetic susceptibility, elemental analysis, and molar conductivity. The spectrum of the data indicates that the geometry of the complex molecular structures is octahedral with six coordination sites. The ligand and its different metal complexes were tested in a human lung cancer cell line and a normal embryonic kidney cell line. A cytotoxic assay revealed that L-Cu is the most potent chelate against cancer cell lines. A computational study was performed to rationalize this finding. The binding potential of relatively active compounds to a suitable target was analyzed. For this purpose, a target that is known to be inhibited by small compounds with a scaffold similar to that of the synthesized compounds, lysine-specific demethylase 1 (LSD1), was first determined. Molecular docking studies demonstrated that L-Cu has a high binding potential to LSD1 at a level comparable to that of a standard ligand. Molecular dynamics (MD) simulations revealed that L-Cu and L form stable complexes with the enzyme. Furthermore, the MD simulation study showed that L-Cu remained inside the binding pocket of the enzyme during the 200 ns simulation period. Density functional theory (DFT) studies demonstrated that the chemical stability of L was higher than that of its chelate form, L-Cu .

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Benzoic acid derivatives: Anti-biofilm activity in Pseudomonas aeruginosa PAO1, quantum chemical calculations by DFT and molecular docking study

Cited by 6 publications

References 31 publications

Antibiofilm Activity Of Benzoic Acid Against <em>Salmonella Typhimurium</em>

Antibiofilm Activity Of Benzoic Acid Against <em>Salmonella Typhimurium</em>

Synthesis, crystal structure, DFT calculation and Hirshfeld surface analysis of N-(4-methyl phenyl)-2-(3-nitro-benzamido) benzamide

Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies

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