InsightS

Insights - Antiviral drugs

  1. MOLNUPIRAVIR mechanism of action - PAPER
    https://elearning.unicz.it/pluginfile.php/216693/mod_resource/content/1/Nature_Molupiravir_set_21.pdf

    Reference:
    Kabinger, F., Stiller, C., Schmitzová, J.     et al. Mechanism of molnupiravir-induced SARS-CoV-2 mutagenesis. Nat Struct Mol Biol 28, 740–746 (2021). https://doi.org/10.1038/s41594-021-00651-0

  2. COVID19 in Virtual Reality - MOLNUPIRAVIR mechanism of Mutagenesis - VIDEO
    https://www.youtube.com/watch?v=Cl0wcKq3An8
    Molnupiravir is a broad spectrum antiviral drug, originally developed for influenza, but right now scientists are focusing on fighting the SARS-CoV-2 virus.

Reference:
Kabinger, F., Stiller, C., Schmitzová, J. et al. Mechanism of molnupiravir-induced SARS-CoV-2 mutagenesis. Nat Struct Mol Biol 28, 740–746 (2021). https://doi.org/10.1038/s41594-021-00651-0

  1. PAXLOVID mechanism of action - PAPER
    https://elearning.unicz.it/pluginfile.php/216694/mod_resource/content/2/JEIMC_2021_36_1646_1650.pdf

    Reference:
    Pavan, Matteo et al. Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332. Journal of enzyme inhibition and medicinal chemistry vol. 36,1 (2021): 1646-1650. https://doi.org/10.1080/14756366.2021.1954919

  2. HIV mechanism of action - VIDEO
    https://www.youtube.com/watch?v=PlSvywlLuNw

  3. RILPIVIRINE - HIV-1 replication inhibitor - PubChem & DrugB & PDB (4G1Q) info collected by a student

  4. DOLUTEGRAVIR - HIV-1 replication inhibitor - PubChem & DrugB & PDB (6RWN) info collected by a student

  5. IBALIZUMAB mechanism of action - VIDEO
    https://www.youtube.com/watch?app=desktop&v=rPf9rqBbrNQ

  6. COVID19 in Virtual Reality - PAXLOVID virtual mechanism of interaction - VIDEO
    https://www.youtube.com/watch?v=-YbP0dppiIo
     In this video, the main protease (Mpr) i.e., an enzyme involved in Covid19 replication, was virtually bound to preliminary modified small molecules using high-speed computer screening and virtual reality. A strong enough binding could inhibit, or block, the enzyme from functioning, which is vital to stopping the virus from multiplying in patients with COVID-19. In this video, scientists also explore Pfizer’s oral antiviral candidate Paxlovid (PF-07321332; ritonavir), which was crystallized bound to SARS-CoV-2 Mpro at Oak Ridge National Labs's (ORNL) facilities.

Reference:
Kneller et al. (2021). Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J. Med. Chem. 64, 8, 4991–5000. https://doi.org/10.1021/acs.jmedchem.1c01475