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Background <p>Methicillin-resistant Staphylococcus aureus (MRSA) is a significant clinical problem, the principal resistance determinant of which is the mecA gene. This paper uses extensive bioinformatics resources to determine Methicillin resistance gene A (mecA) on the various levels such as sequence analysis, phylogenetic reconstruction, prediction of protein structure and molecular docking.</p> Methods <p>We identified and used National Center for Biotechnology Information, GenBank, Clustal Omega, MEGA X, SWISS-MODEL, and AutoDock Vina to retrieve and analyze twenty-five mecA sequences in various strains of MRSA.</p> Results <p>Findings showed a high level of sequence conservation (97.2–99.8% identity) to the presence of absolutely conserved catalytic residues (Ser403, Lys406, Thr600). Phylogenetic studies confirmed that mecA was spread by horizontal gene transfer using Staphylococcal Cassette Chromosome mec (SCCmec) traveling elements. PBP2a was shown to have a constricted active site that was identified through three-dimensional modeling, which causes low beta-lactam affinity. Phenotypic resistance was described by the use of molecular docking indicating a weak binding of methicillin to PBP2a (-4.2&#xa0;kcal/mol) in comparison to the native Penicillin-binding protein 2 (PBP2) (-7.5&#xa0;kcal/mol). The functional analysis has determined that there are three domains and new motifs of PBP2a. Comparative analysis of SCCmec showed the presence of fourteen types (I-XIV) having different sizes and resistance genes.</p> Conclusions <p>These results offer a molecular understanding of resistance to methicillin and can be used as a guide to develop novel anti-MRSA drugs with potential therapeutic targets.</p>

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Comprehensive bioinformatics analysis of the mecA gene and methicillin resistance determinant in MRSA: a sequence, evolutionary, and structural study

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月14日

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  • Ali Adel Dawood,
  • Zayd Kays Omer,
  • Enass Waad Al-Hadidi,
  • Mawj Saddam Zabn

摘要

Background

Methicillin-resistant Staphylococcus aureus (MRSA) is a significant clinical problem, the principal resistance determinant of which is the mecA gene. This paper uses extensive bioinformatics resources to determine Methicillin resistance gene A (mecA) on the various levels such as sequence analysis, phylogenetic reconstruction, prediction of protein structure and molecular docking.

Methods

We identified and used National Center for Biotechnology Information, GenBank, Clustal Omega, MEGA X, SWISS-MODEL, and AutoDock Vina to retrieve and analyze twenty-five mecA sequences in various strains of MRSA.

Results

Findings showed a high level of sequence conservation (97.2–99.8% identity) to the presence of absolutely conserved catalytic residues (Ser403, Lys406, Thr600). Phylogenetic studies confirmed that mecA was spread by horizontal gene transfer using Staphylococcal Cassette Chromosome mec (SCCmec) traveling elements. PBP2a was shown to have a constricted active site that was identified through three-dimensional modeling, which causes low beta-lactam affinity. Phenotypic resistance was described by the use of molecular docking indicating a weak binding of methicillin to PBP2a (-4.2 kcal/mol) in comparison to the native Penicillin-binding protein 2 (PBP2) (-7.5 kcal/mol). The functional analysis has determined that there are three domains and new motifs of PBP2a. Comparative analysis of SCCmec showed the presence of fourteen types (I-XIV) having different sizes and resistance genes.

Conclusions

These results offer a molecular understanding of resistance to methicillin and can be used as a guide to develop novel anti-MRSA drugs with potential therapeutic targets.