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

Satyajit Das; Geetartha Sarma; Nithin J Panicker; Partha P Sahu

doi:10.1007/s40203-024-00207-2

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

In Silico Pharmacol. 2024 Apr 25;12(1):35. doi: 10.1007/s40203-024-00207-2. eCollection 2024.

Authors

Satyajit Das¹, Geetartha Sarma², Nithin J Panicker², Partha P Sahu²

Affiliations

¹ Department of Electronics and Telecommunication Engineering, Jorhat Institute of Science and Technology, Jorhat, Assam 785010 India.
² Department of Electronics and Communication Engineering, Tezpur University, Tezpur, Assam 784028 India.

PMID: 38680655
PMCID: PMC11045700 (available on 2025-04-25)
DOI: 10.1007/s40203-024-00207-2

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.

Supplementary information: The online version contains supplementary material available at 10.1007/s40203-024-00207-2.

Keywords: ADMET; Citrus limonoids; DENV-2; Drugs-likeness; Molecular docking.

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