Çelik, SefaAKYÜZ, SEVİMAgaeva, GulshenE. Özel, AyşenQocayev, Niftali M.Agaeva, Ulker2024-05-282024-05-282024Sefa Celik, Sevim Akyuz, Gulshen Agaeva, Aysen E. Ozel, Niftali M. Qocayev & Ulker Agaeva (2024) Conformational analysis of milk derived tripeptides, IPP, VPP and LPP, and investigation of their anti-COVID-19 potentials by molecular docking and molecular dynamics studies, Molecular Crystals and Liquid Crystals, 768:5, 116-131.1542-1406https://doi.org/10.1080/15421406.2024.2318080https://hdl.handle.net/11413/9185Milk derived tripeptides IPP(Ile-Pro-Pro), VPP(Val-Pro-Pro) and LPP(Leu-Pro-Pro) have inhibitory effects on angiotensin converting enzyme, which plays a fundamental role in blood pressure systems. To discover the potentiality of the tripeptides as SARS-CoV-2 inhibitors, molecular docking analyses of IPP, VPP and LPP tripeptides with variety of SARS-CoV-2 enzymes, namely with Main protease, papain-like protease and Spike glycoprotein, were performed. Molecular dynamics simulations were performed to validate the stability of the IPP, LPP and VPP tripeptides docked into SARS-CoV-2 main protease within 50 ns time scale and ligand-receptor interactions were evaluated. Molecular docking and molecular dynamics studies showed that these food-derived tripeptides may be effective against COVID-19.eninfo:eu-repo/semantics/restrictedAccessConformational AnalysisMolecular DockingMolecular DynamicsTripeptides IPPVPP And LPPArticle0011688368000012-s2.0-85186891644