Das Satyajit, Sarma Geetartha, Panicker Nithin J, Sahu Partha P
Department of Electronics and Telecommunication Engineering, Jorhat Institute of Science and Technology, Jorhat, Assam 785010 India.
Department of Electronics and Communication Engineering, Tezpur University, Tezpur, Assam 784028 India.
In Silico Pharmacol. 2024 Apr 25;12(1):35. doi: 10.1007/s40203-024-00207-2. eCollection 2024.
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.
The online version contains supplementary material available at 10.1007/s40203-024-00207-2.
登革热病毒2型（DENV - 2）是一种通过伊蚊传播的节肢动物传播的致命RNA人类病原体。DENV - 2通过其包膜糖蛋白与受体蛋白树突状细胞特异性细胞间黏附分子3结合非整合素（DC - SIGN）通过膜融合促进进入来引发病毒感染。在此，报道了一种组织途径，即通过柑橘类柠檬苦素抑制由于融合激活引起的转变，并通过阻断DC - SIGN - E - 糖蛋白复合物的残基来发挥其抗病毒作用。基于与E - 糖蛋白获得的较低结合亲和力，以及基于ADMET和类药性研究，与其他柑橘类柠檬苦素相比，柠檬苦素被选为与DC - SIGN - E - 糖蛋白复合物具有有效相互作用的物质。用柠檬苦素 - E - 糖蛋白样品进行的傅里叶变换红外光谱提供了氢键形成的证据，表明形成了强柠檬苦素 - E - 糖蛋白共轭物。此外，与E - 糖蛋白与DC - SIGN相比，DC - SIGN与小柠檬苦素分子之间的强物理相互作用确保了针对DENV - 2的免疫力的发展。
在线版本包含可在10.1007/s40203 - 024 - 00207 - 2获取的补充材料。
