20.500.12556/DiRROS-24734 Natural flavonoid pectolinarin computationally targeted as a promising drug candidate against SARS-CoV-2 Coronavirus disease-2019 (COVID-19) has become a global pandemic, necessitating the development of new medicines. In this investigation, we identified potential natural flavonoids and compared their inhibitory activity against spike glycoprotein, which is a target of SARS-CoV-2 and SARS-CoV. The target site for the interaction of new inhibitors for the treatment of SARS-CoV-2 has 82% sequence identity and the remaining 18% dissimilarities in RBD S1-subunit, S2-subunit, and 2.5% others. Molecular docking was employed to analyse the various binding processes used by each ligand in a library of 85 natural flavonoids that act as anti-viral medications and FDA authorised treatments for COVID-19. In the binding pocket of the target active site, remdesivir has less binding interaction than pectolinarin, according to the docking analysis. Pectolinarin is a natural flavonoid isolated from Cirsiumsetidensas that has anti-cancer, vasorelaxant, anti-inflammatory, hepatoprotective, anti-diabetic, anti-microbial, and anti-oxidant properties. The S-glycoprotein RBD region (330–583) is inhibited by kaempferol, rhoifolin, and herbacetin, but the S2 subunit (686–1270) is inhibited by pectolinarin, morin, and remdesivir. MD simulation analysis of S-glycoprotein of SARS-CoV-2 with pectolinarin complex at 100ns based on high dock-score. Finally, ADMET analysis was used to validate the proposed compounds with the highest binding energy. coronaviruses SARS-CoV-2 S-glycoproteins computational analysis računalniška analiza true false true Elsevier Nizozemska Angleški jezik Slovenski jezik © 2023 The Authors. Neznano 2025-12-16 12:13:51 2025-12-16 12:13:51 2025-12-17 03:57:59 0000-00-00 00:00:00 2024 0 0 Nasl. z nasl. zaslona; Opis vira z dne 20. 12. 2023; Soavtor iz Slovenije: R. S. Chouhan; str. 1-12 Vol. ,7 [article no.] 100120 2024 0000-00-00 Zaloznikova Objavljeno NiDoloceno 2023-09-19 2023-12-11 2023-12-15 577 2665-928X 10.1016/j.crstbi.2023.100120 178467075 https://www.sciencedirect.com/science/article/pii/S2665928X23000260?via%3Dihub 1 4ec1fff4-da70-11f0-94a7-001a4af901a5 https://dirros.openscience.si/Dokument.php?lang=slv&id=36957 RAZ_Rani_Mukta_2024.pdf RAZ_Rani_Mukta_2024.pdf 1 8DFF7BB52BEA7B728D6D2BA95ABF3DCE 03caa121099d1169532c56445a3a1225f491e5b53eef966a50776c50091b0416 84d52495-da70-11f0-94a7-001a4af901a5 https://dirros.openscience.si/Dokument.php?lang=slv&id=36958 Institut Jožef Stefan 0 0 0