Correlation Engine 2.0
Clear Search sequence regions


  • ACE2 (1)
  • africa (1)
  • amber (3)
  • angiotensin (1)
  • angiotensin- ii receptor (1)
  • asia (1)
  • blue (1)
  • case (4)
  • case study (2)
  • china (2)
  • cluster (2)
  • colors white (1)
  • community (3)
  • coronavirus (6)
  • couples (1)
  • emergencies (2)
  • engages (1)
  • factor (1)
  • human (9)
  • hydrogen (1)
  • hydrogen bond (7)
  • hydroxyl (1)
  • ill (1)
  • intel (1)
  • kaletra (1)
  • kind (1)
  • ligand (26)
  • lopinavir (12)
  • lopinavir ritonavir (3)
  • mass (11)
  • molecular structures (1)
  • mutagenesis (1)
  • nelfinavir (15)
  • north america (1)
  • nucleotides (1)
  • outbreak (5)
  • past (1)
  • patients (5)
  • phase (3)
  • pink (5)
  • proteases (1)
  • protein complex (1)
  • protein target (4)
  • protein– process (3)
  • ps 1 (1)
  • public health (2)
  • python (3)
  • RCSB (1)
  • receptor (3)
  • research (3)
  • ritonavir (11)
  • rna (2)
  • safety (1)
  • sars cov (32)
  • solvent (1)
  • ten (1)
  • titan (1)
  • urea (2)
  • viral load (1)
  • viral proteins (2)
  • Sizes of these terms reflect their relevance to your search.

    Coronavirus SARS-CoV-2 is a recently discovered single-stranded RNA betacoronavirus, responsible for a severe respiratory disease known as coronavirus disease 2019, which is rapidly spreading. Chinese health authorities, as a response to the lack of an effective therapeutic strategy, started to investigate the use of lopinavir and ritonavir, previously optimized for the treatment and prevention of HIV/AIDS viral infection. Despite the clinical use of these two drugs, no information regarding their possible mechanism of action at the molecular level is still known for SARS-CoV-2. Very recently, the crystallographic structure of the SARS-CoV-2 main protease (Mpro), also known as C30 Endopeptidase, was published. Starting from this essential structural information, in the present work we have exploited supervised molecular dynamics, an emerging computational technique that allows investigating at an atomic level the recognition process of a ligand from its unbound to the final bound state. In this research, we provided molecular insight on the whole recognition pathway of Lopinavir, Ritonavir, and Nelfinavir, three potential C30 Endopeptidase inhibitors, with the last one taken into consideration due to the promising in-vitro activity shown against the structurally related SARS-CoV protease.

    Citation

    Giovanni Bolcato, Maicol Bissaro, Matteo Pavan, Mattia Sturlese, Stefano Moro. Targeting the coronavirus SARS-CoV-2: computational insights into the mechanism of action of the protease inhibitors lopinavir, ritonavir and nelfinavir. Scientific reports. 2020 Dec 01;10(1):20927

    Expand section icon Mesh Tags

    Expand section icon Substances


    PMID: 33262359

    View Full Text