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Virtual screening of phytocompounds of Nigella sativa against ClfB of Staphylococcus aureus and validation of antibiofilm action of chlorogenic acid
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  • Faizan Abul Qais,
  • Mohammad Furkan,
  • Nagma Parveen ,
  • Mohammad Altaf Altaf,
  • Iqbal Ahmad,
  • Rizwan Khan
Faizan Abul Qais
Aligarh Muslim University
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Mohammad Furkan
Aligarh Muslim University
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Nagma Parveen
Barkatullah University
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Mohammad Altaf Altaf
King Saud University
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Iqbal Ahmad
Aligarh Muslim University
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Rizwan Khan
Aligarh Muslim University

Corresponding Author:[email protected]

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Abstract

Antimicrobial Resistance (AMR) arises when microorganisms develop resistance to formerly effective medications. This poses a significant global threat, impacting healthcare systems and economies. AMR leads to severe illnesses, prolonged hospitalizations, and increased costs, with millions affected annually, particularly those with chronic conditions. It’s a pressing issue, especially exemplified by multi-drug resistant (MDR) bacteria including methicillin-resistant Staphylococcus aureus (MRSA), making treatment more challenging. Biofilms, once overlooked, now demand attention. Addressing biofilms in chronic infections is crucial. Urgent measures are needed, targeting biofilm-forming bacteria using alternative strategies due to their resistance to standard treatments. This study focused on evaluating phytocompounds from Nigella sativa against S. aureus biofilms, with a specific focus on clumping factor B (ClfB). Chlorogenic acid emerged as a lead compound based on binding energy (-8.4 kcal/mol) and binding site analysis. The analysis of molecular dynamics data affirms that chlorogenic acid formed a stable complex with the ClfB under physiological conditions. Additionally, in vitro testing validated the effectiveness of chlorogenic acid against biofilms, leading to approximately a 60% reduction in biofilm formation in S. aureus MTCC 3160. The thorough evaluation of biofilm through both light microscopy and electron microscopy revealed that chlorogenic acid treatment reduced biofilm formation and resulted in decreased bacterial colonization. Furthermore, the clustering of bacteria on the glass surface diminished in presence of chlorogenic acid. The findings of this study establish a foundation for the utilization of chlorogenic acid as an effective antibiofilm agent against S. aureus, offering a novel perspective for the development of antibacterial medications.