Author: Vijayan, Ramachandran; Gourinath, Samudrala
Title: Structure-based inhibitor screening of natural products against NSP15 of SARS-CoV-2 revealed thymopentin and oleuropein as potent inhibitors Cord-id: b8b2seob Document date: 2021_3_23
ID: b8b2seob
Snippet: Coronaviruses are enveloped, non-segmented positive-sense RNA viruses with the largest genome among RNA viruses. Their genome contains a large replicase ORF which encodes nonstructural proteins (NSPs), structural, and accessory genes. NSP15 is a nidoviral RNA uridylate-specific endoribonuclease (NendoU) with C-terminal catalytic domain. The endoribonuclease activity of NSP15 interferes with the innate immune response of the host. Here, we screened Selleckchem Natural product database of the comp
Document: Coronaviruses are enveloped, non-segmented positive-sense RNA viruses with the largest genome among RNA viruses. Their genome contains a large replicase ORF which encodes nonstructural proteins (NSPs), structural, and accessory genes. NSP15 is a nidoviral RNA uridylate-specific endoribonuclease (NendoU) with C-terminal catalytic domain. The endoribonuclease activity of NSP15 interferes with the innate immune response of the host. Here, we screened Selleckchem Natural product database of the compounds against NSP15, and we found that thymopentin and oleuropein displayed highest binding energies. The binding of these molecules was further validated by molecular dynamic simulations that revealed them as very stable complexes. These drugs might serve as effective counter molecules in the reduction of virulence of this virus; may be more effective if treated in combination with replicase inhibitors. Future validation of both these inhibitors is worth the consideration for patients being treated for COVID-19. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s42485-021-00059-w.
Search related documents:
Co phrase search for related documents- accessible surface area and long range: 1
- accurate prediction and active site: 1
- accurate prediction and long range: 1, 2, 3
- active site and long md simulation: 1
- active site and long range: 1, 2, 3, 4, 5
Co phrase search for related documents, hyperlinks ordered by date