3rd International Conference on Chemo and BioInformatics, Kragujevac, September 25-26, 2025. (pp. 35-37)
АУТОР(И) / AUTHOR(S): M. Jukič, U. Bren
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DOI: 10.46793/ICCBIKG25.035J
САЖЕТАК / ABSTRACT:
Coronaviruses are our everyday companions and are named after crown spikes located on their surface. Sometimes coronaviruses, which usually infect animals, can skip to human hosts. The novel virus (SARS-CoV-2) was reported in December of 2019 to be originating from Wuhan, Hubei China. In the early 2020, the virus spread, causing a global pandemic of COVID-Using advanced ensamble molecular docking simulations, followed be extensive molecular dynamics simulations coupled with empirical free-energy calculations we have identified hit compounds against 3CLPRO, PLPRO, and RDRP SARS-CoV-2 protein targets. We have also experimentally confirmed their inhibition with IC50 values in the low μM range. Further experimental verification is essential to validate our computational predictions.
КЉУЧНЕ РЕЧИ / KEYWORDS:
SARS-CoV-2, computer-aided drug design, antiviral compounds
ПРОЈЕКАТ / ACKNOWLEDGEMENT:
This research is funded by the Slovenian Research and Innovation Agency Project and Programme grants J7-50043 and P2-0046.
ЛИТЕРАТУРА / REFERENCES:
- M. Jukič, RD. Janežič, U. Bren, Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CLpro) Non-Covalent Small- Molecule Inhibitors, Molecules, 25 (2020) 5808.
- M. Jukič, B. Škrlj, G. Tomšič, S. Pleško, Č. Podlipnik, U. Bren, Prioritisation of Compounds for 3CLpro Inhibitor Development on SARS-CoV-2 Variants, Molecules, 26 (2021) 3003.
- M. Bahun, M. Jukič, D. Oblak, L. Kranjc, G. Bajc, M. Butala, K. Bozovičar, T. Bratkovič, Č. Podlipnik, N. Poklar Ulrih, Inhibition of the SARS-CoV-2 3CLpro main protease by plant polyphenols, Food Chemistry, 373 (2022) 131594.
- S. Kralj, M. Jukič, M. Bahun, L. Kranjc, A. kolarič, M. Hodošček, N: Poklar Ulrih, U. Bren, Identification of triazolopyrimidinyl scaffold SARS-CoV-2 papain-like protease (PLpro) inhibitor, Pharmaceutics, 16 (2024) 169.
- M. Jukič, D. Janežič, U. Bren, Potential Novel Thioether-Amide or Guanidine-Linker Class of SARS-CoV-2 Virus RNA-Dependent RNA Polymerase Inhibitors Identified by High- Throughput Virtual Screening Coupled to Free-Energy Calculation, International Journal of Molecular Sciences, 22 (2021) 11143.
- S. Kralj, M. Jukič, U. Bren, Commercial SARS-CoV-2 Targeted, Protease Inhibitor Focused and Protein–Protein Interaction Inhibitor Focused Molecular Libraries for Virtual Screening and Drug Design, International Journal of Molecular Sciences, 23 (2022) 393.