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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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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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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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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DOI: https://doi.org/10.1007/s40203-024-00207-2