About: The recently emerged 2019 Novel Coronavirus (SARS‐CoV‐2) and associated COVID‐19 disease cause serious or even fatal respiratory tract infection. Observing the spread, illness and death caused by COVID‐19, the World Health Organization (WHO) declared COVID‐19 a pandemic. To date, there is no approved therapeutics or effective treatment available to combat the outbreak. This urgent situation is pressing the world to respond with development of novel vaccine or a small molecule therapeutics for SARS‐CoV‐2. In line with these efforts, the structure of several proteins of SARS‐CoV‐2 has been rapidly resolved and made publicly available to facilitate global efforts to develop novel drug candidates. In this paper, we aim to find out the small molecule inhibitors for ADP‐ribose phosphatase of SARS‐CoV‐2. In order to identify potential inhibitors, we applied sequential E‐pharmacophore and structure‐based virtual screening (VS) of MolPort database containing 113687 number of commercially available natural compounds using Glide module. Six potential inhibitors having admirable XP glide score range from −11.009 to −14.684 kcal/mol and good binding affinity towards active sites were identified. All the molecules are commercially available for further characterization and development by scientific community. The in vitro activity of selected inhibitors can be done easily which will provide useful information for clinical treatment of novel coronavirus pneumonia.   Goto Sponge  NotDistinct  Permalink

An Entity of Type : fabio:Abstract, within Data Space : wasabi.inria.fr associated with source document(s)

AttributesValues
type
value
  • The recently emerged 2019 Novel Coronavirus (SARS‐CoV‐2) and associated COVID‐19 disease cause serious or even fatal respiratory tract infection. Observing the spread, illness and death caused by COVID‐19, the World Health Organization (WHO) declared COVID‐19 a pandemic. To date, there is no approved therapeutics or effective treatment available to combat the outbreak. This urgent situation is pressing the world to respond with development of novel vaccine or a small molecule therapeutics for SARS‐CoV‐2. In line with these efforts, the structure of several proteins of SARS‐CoV‐2 has been rapidly resolved and made publicly available to facilitate global efforts to develop novel drug candidates. In this paper, we aim to find out the small molecule inhibitors for ADP‐ribose phosphatase of SARS‐CoV‐2. In order to identify potential inhibitors, we applied sequential E‐pharmacophore and structure‐based virtual screening (VS) of MolPort database containing 113687 number of commercially available natural compounds using Glide module. Six potential inhibitors having admirable XP glide score range from −11.009 to −14.684 kcal/mol and good binding affinity towards active sites were identified. All the molecules are commercially available for further characterization and development by scientific community. The in vitro activity of selected inhibitors can be done easily which will provide useful information for clinical treatment of novel coronavirus pneumonia.
part of
is abstract of
Faceted Search & Find service v1.13.91 as of Mar 24 2020


Alternative Linked Data Documents: Sponger | ODE     Content Formats:       RDF       ODATA       Microdata      About   
This material is Open Knowledge   W3C Semantic Web Technology [RDF Data]
OpenLink Virtuoso version 07.20.3229 as of Jul 10 2020, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (94 GB total memory)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2025 OpenLink Software