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Antimicrobial Effectiveness01:28

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The effectiveness of antimicrobial agents depends on various factors influencing their ability to eliminate microbial populations. Larger microbial populations require more time for complete eradication, emphasizing the importance of population size analysis when evaluating antimicrobial efficacy.Microbial resistance to antimicrobial agents varies significantly. Highly resilient microorganisms include endospores, gram-negative bacteria, and non-enveloped viruses, while prions are exceptionally...
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    Area of Science:

    • Computational Chemistry
    • Medicinal Chemistry
    • Virology

    Background:

    • Seven dioxaborole compounds were structurally and spectrally characterized in water.
    • Molecular electrostatic potential (MEP) maps identified active sites, determining electrophilic and nucleophilic regions.

    Purpose of the Study:

    • To evaluate the in silico efficacy of Boron-Containing Compounds (BCCs) as inhibitors against SARS-CoV-2.
    • To explore the potential of BCCs in COVID-19 treatment.

    Main Methods:

    • Density Functional Theory (DFT) calculations at the M062X/6-31+G(d,p) level.
    • Molecular docking and MM/PSBA calculations were employed.
    • In silico analysis was performed to assess antiviral properties.

    Main Results:

    • The study identified potential active sites within the dioxaborole compounds.
    • Molecular docking calculations indicated antiviral properties against SARS-CoV-2.
    • One specific compound, ((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-benzamidopropanamido)-4-guanidinobutyl)boronic acid (C26), showed the most significant potential.

    Conclusions:

    • Boron compounds demonstrate potential as effective drug candidates against SARS-CoV-2.
    • The findings suggest BCCs could be valuable in developing antiviral therapies for COVID-19.
    • Compound C26 emerged as a promising candidate for further investigation.