A computational odyssey: uncovering classical β-lactamase inhibitors in dry fruits

Javid, Amina; Ahmed, Mehboob

doi:10.1080/07391102.2023.2220817

Cited by 3 publications

(3 citation statements)

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“…The current study targets the β-lactamases (βLs) produced by several Gram-negative pathogens which can cleave the β-Lactam ring of antibiotics (Sawa et al, 2020). Plants have been reported to contain a variety of compounds that have the potency to inhibit these βLs by acting synergistically with β-Lactam antibiotics (Javid and Ahmed, 2023).…”

Section: In-vitro Analysismentioning

confidence: 99%

“…Both TEM-1 and IMP-1 βLs are commonly reported in Gram-negative bacteria especially E. coli and P. aeruginosa, responsible for increasing β-Lactam resistance (Ahmed and Asghar, 2021;Hu et al, 2021). Avibactam and Tazobactam, commercially available synthetic inhibitors, were selected as controls in this study (Javid and Ahmed, 2023). Docking analysis showed that Gallocatechin gallate showed highest binding affinity for TEM-1 βL followed by Oientin, and Sissotrin.…”

Section: In-vitro Analysismentioning

confidence: 99%

“…The overuse and misuse of antibiotics have led to the evolution of antibiotic-resistant bacteria, which are able to withstand the effects of antibiotics, making it difficult to treat infections (Kakoullis et al, 2021;Javid and Ahmed, 2023). Proper combinations may restore the effectiveness of significant life-saving antimicrobial medications.…”

Section: Introductionmentioning

confidence: 99%

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Exploring Beta-Lactamase Inhibitory Potential of Common Medicinal Plants

Fatima,

Amina Javid,

Mehboob Ahmed

2024

JMMG

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The use of ?-Lactam antibiotics improperly has significant negative effects on public safety and health around the world. It causes the disturbance of gut flora, the emergence of multi-drug-resistant bacteria, and environmental contamination. The focus of this investigation was the Gram-negative pathogens Escherichia coli (E. coli), and Pseudomonas aeruginosa (P. aeruginosa). Potent beta-lactamase inhibitors were found among phytochemicals from medicinal plants by in-silico analysis, with Gallocatechin gallate from Green tea and Glycyrrhetinic acid from Licorice being particularly effective against TEM-1 and IMP-1 ?-Lactamases, respectively. In-vitro analysis such as D-zone assay and time-kill assay showed that the methanolic plant extracts improved the effectiveness of antibiotics against these Gram-negative pathogens. This research emphasizes the potential of medicinal plants in combating ?-Lactam antibiotic resistance, offering alternative solutions to address this global health challenge.

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Section: In-vitro Analysismentioning

confidence: 99%

Section: In-vitro Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Exploring Beta-Lactamase Inhibitory Potential of Common Medicinal Plants

Fatima,

Amina Javid,

Mehboob Ahmed

2024

JMMG

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Natural Flavonoids as Primary Amoebic Meningoencephalitis Inhibitor: Virtual Screening, Molecular Docking, MD Simulation, MMPBSA, Density Functional Theory, Principal Component, and Gibbs Free Energy Landscape Analyses

Saha,

Prinsa,

Kawsar

2024

Chemistry & Biodiversity

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Flavonoids have been showing diversified bioactivities. Primary amoebic meningoencephalitis is a brain inflammation caused by Naegleria fowleri brain eating amoeba. In this manuscript, we selected 93 flavonoids by extensive literature survey and 83 flavonoids passed drug likeness parameter. Selected flavonoids were molecular docked against primary amoebic meningoencephalitis Naegleria fowleri CYP51 receptor considering voriconazole as standard. Beta naphthoflavone, abyssinone I, abyssinone III showed maximum docking scores of ‐10.9 kcal/mol, ‐10.7 kcal/mol, and ‐10.6 kcal/mol, respectively whereas voriconazole showed docking scores of ‐7.6 kcal/mol. MD simulation data showed that RMSD values attained almost a static value during the simulation and all nearest interacting amino acid residues were fluctuated within limit. MMPBSA data of beta naphthoflavone abyssinone I, abyssinone III, and voriconazole showed free binding energies of ‐82.755 kJ/mol, ‐1924.193 kJ/mol, ‐1890.335 kJ/mol, and ‐540.141 kJ/mol, respectively. FMO analysis showed abyssinone III was the chemically reactive molecule and beta naphthoflavone showed maximum electrophilicity. MEP analysis portrayed possible nucleophilic‐electrophilic attack areas of the structures. PCA and FEL analysis data confirmed the stable conformations between flavonoids and receptor. Abyssinone I and III showed non toxic behavior. These data confirmed that if we repurpose these flavonoids against primary amoebic meningoencephalitis, it will be beneficial for mankind.

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