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Identifying citrus limonoids as a potential fusion inhibitor of DENV-2 virus through its in silico study and FTIR analysis

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Abstract

Dengue virus type 2 (DENV-2) is an arthropod-borne deadly RNA human pathogen transmitted through the mosquito Aedes. The DENV-2 roots viral infection by facilitating entry with its envelope glycoprotein to the receptor protein Dendritic-cell-specific ICAM3-grabbing non-integrin (DC-SIGN) through membrane fusion. Here, an organizational path is reported for inhibiting the transition due to fusion activation and by blocking the residues of the DC-SIGN–E-Glyco protein complex through citrus limonoids with its antiviral effect. Based on lower binding affinity obtained with E-glycoprotein, and based on ADMET and drug-likeness study, limonin was selected as having effective interaction with DC-SIGN–E-glycoprotein complex in comparison to other citrus limonoids. The FTIR spectra performed with the limonin–E-glycoprotein sample provide evidence of hydrogen bond formation that indicates the formation of a strong limonin–E-glycoprotein conjugate. Further, the strong physical interaction between DC-SIGN and small limonin molecules in comparison to that of E-glyco with DC-SIGN assures the development of immunity against DENV-2.

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All data generated or analyzed during this study are included in this published article (and its supplementary information files).

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Acknowledgements

The authors like to thank the Department of Electronics and Communication Engineering, Tezpur University for providing facilities to do the research work.

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This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

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Authors and Affiliations

  1. Department of Electronics and Telecommunication Engineering, Jorhat Institute of Science and Technology, Jorhat, Assam, 785010, India

    Satyajit Das

  2. Department of Electronics and Communication Engineering, Tezpur University, Tezpur, Assam, 784028, India

    Geetartha Sarma, Nithin J. Panicker & Partha P. Sahu

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  1. Satyajit Das
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  2. Geetartha Sarma
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  3. Nithin J. Panicker
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  4. Partha P. Sahu
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Contributions

Satyajit Das: Conceptualization, methodology, investigation, writing—original draft preparation. Geetartha Sarma: investigation, writing—reviewing and editing Nithin Joseph Panicker.: Investigation, writing—reviewing and editing, Partha P. Sahu: supervision, writing—reviewing and editing.

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Correspondence to Geetartha Sarma.

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Das, S., Sarma, G., Panicker, N.J. et al. Identifying citrus limonoids as a potential fusion inhibitor of DENV-2 virus through its in silico study and FTIR analysis. In Silico Pharmacol. 12, 35 (2024). https://doi.org/10.1007/s40203-024-00207-2

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