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• W4296977545 abstract "IFITM3 is a transmembrane protein that confers innate immunity. It has been established to restrict entry of multiple viruses. Overexpression of IFITM3 has been shown to be associated with multiple cancers, implying IFITM3 to be good therapeutic target. The regulation of IFITM3 activity is mediated by multiple post-translational modifications (PTM). In this study, we have modelled the structure of IFITM3, consistent with experimental predictions on its membrane topology. MD simulation in membrane-aqueous environment revealed the stability of the model. Ligand binding sites on the IFITM3 surface were predicted and it was observed that the best site includes important residues involved in PTM and has good druggable score. Molecular docking was performed using FDA approved ligands and natural ligands from Super Natural II database. The ligands were re-ranked by calculating binding free energy. Select docking complexes were simulated again to substantiate the binding between ligand and IFITM3. We observed that known drugs like Eluxadoline and natural products like SN00224572 and Parishin A have good binding affinity against IFITM3. These ligands form persistent interactions with key lysine residues (Lys83, Lys104) and hence can potentially alter the activity of IFITM3. The results of this computational study can provide a starting point for experimental investigations on IFITM3 modulators." @default.
• W4296977545 created "2022-09-25" @default.
• W4296977545 creator A5058101968 @default.
• W4296977545 creator A5068042629 @default.
• W4296977545 date "2022-09-24" @default.
• W4296977545 modified "2023-10-14" @default.
• W4296977545 title "Identification of potential modulators of IFITM3 by in-silico modeling and virtual screening" @default.
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• W4296977545 doi "https://doi.org/10.1038/s41598-022-20259-8" @default.
• W4296977545 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36153346" @default.
• W4296977545 hasPublicationYear "2022" @default.
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