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<p>Concern over COVID-19 has arisen from continuous mutations in SARS-CoV-2 genome leading to emergence of novel variants. A detailed study and understanding of N-linked glycans (NAGs) of SARS-CoV-2 spike protein are key for the development of vaccines and new therapeutic strategies. Potential of four Cucurbitaceae seed lectins (CSLs) to inhibit SARS-CoV-2 attachment to host cells <i>via</i> interaction with receptor binding domain (RBD), was determined by Molecular Docking using PRODIGY and LZerD web servers. Among them, <i>Luffa cylindrica</i> lectin (PDB ID: 1NIO) displayed the most significant binding (B.E.: -24.9&#xa0;kcal/mol; K<sub>d</sub>: 0.052 aM). Further, docking (HADDOCK version 2.4) and interaction analysis (PDBsum and LigPlot+) of 1NIO with defined glycan site of SARS-CoV-2 spike protein revealed that glycans NAGs 1303, 1304, 1305, 1309 and 1314 on spike protein formed stable interactions with NAGs 248 and 249 on the lectin. Notably, NAG248 played a dual role in glycan–glycan interaction and binding. <i>Momordia charantia</i> seed lectin (MCSL) was partially purified using a combination of ethanol precipitation and affinity chromatography. Hemagglutination test confirmed antiviral activity and validated the utility of MCSL on human samples. Toxicity assessment of MCSL on normal HEK-293 cells using MTT assay revealed no significant effect on their morphology and viability at 10–100&#xa0;µg/mL. Thus, CSLs have the potential to emerge as promising broad spectrum antiviral candidates against COVID-19 if investigated further. The present work is unique in that no such work is being done presently on anti-SARS-CoV-2 potential of CSLs. Also, very few <i>in silico</i> studies focusing on lectin-glycan interactions exist to date.</p> Graphical abstract <p></p>

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In Silico and in vitro evaluation of Cucurbitaceae seed lectins as promising prophylactic and therapeutic agents against SARS-CoV-2

  • 期刊论文

  • 发表日期：

    2025年11月8日

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  • Rumana Ahmad,
  • Yusuf Akhter,
  • Varsha,
  • Tanveer Ahamad,
  • Aditi Srivastava,
  • Kusum Yadav,
  • Sahabjada Siddiqui,
  • D. Himanshu Reddy,
  • Ankita Gupta,
  • Yashi Nigam,
  • Mohammad Amir Khan,
  • Ishrat Husain,
  • Shivani Mishra,
  • Mohsin Ali Khan

摘要

Concern over COVID-19 has arisen from continuous mutations in SARS-CoV-2 genome leading to emergence of novel variants. A detailed study and understanding of N-linked glycans (NAGs) of SARS-CoV-2 spike protein are key for the development of vaccines and new therapeutic strategies. Potential of four Cucurbitaceae seed lectins (CSLs) to inhibit SARS-CoV-2 attachment to host cells via interaction with receptor binding domain (RBD), was determined by Molecular Docking using PRODIGY and LZerD web servers. Among them, Luffa cylindrica lectin (PDB ID: 1NIO) displayed the most significant binding (B.E.: -24.9 kcal/mol; Kd: 0.052 aM). Further, docking (HADDOCK version 2.4) and interaction analysis (PDBsum and LigPlot+) of 1NIO with defined glycan site of SARS-CoV-2 spike protein revealed that glycans NAGs 1303, 1304, 1305, 1309 and 1314 on spike protein formed stable interactions with NAGs 248 and 249 on the lectin. Notably, NAG248 played a dual role in glycan–glycan interaction and binding. Momordia charantia seed lectin (MCSL) was partially purified using a combination of ethanol precipitation and affinity chromatography. Hemagglutination test confirmed antiviral activity and validated the utility of MCSL on human samples. Toxicity assessment of MCSL on normal HEK-293 cells using MTT assay revealed no significant effect on their morphology and viability at 10–100 µg/mL. Thus, CSLs have the potential to emerge as promising broad spectrum antiviral candidates against COVID-19 if investigated further. The present work is unique in that no such work is being done presently on anti-SARS-CoV-2 potential of CSLs. Also, very few in silico studies focusing on lectin-glycan interactions exist to date.

Graphical abstract