In silico modification of (1R, 2R, 3R, 5S)-(-)- Isopinocampheylamine as inhibitors of M2 proton channel in influenza a virus subtype H1N1, using the molecular docking approach

Usman Sumo Friend, R. Harganingtyas, A. A. Parikesit

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

In 2009, swine flu attacked various countries in the world. World Health Organization (WHO) set influenza A H1N1 virus disease as a global pandemic on June 11, 2009. At least, there are approximately 18,449 people worldwide who died from this virus attack. Then, on August 10, 2010, WHO officially announced that the swine flu pandemic in the world has ended and changed into post-pandemic phase. The post-pandemic phase is the most appropriate phase to find an antiviral that can overcome the infection with this virus. The existing antivirals, amantadine and rimantadine, are reported to have experienced resistance. Therefore, it is necessary to find a new antiviral to replace amantadine and rimantadine as the M2 channel protein inhibitor of influenza A H1N1 virus. Later, it was reported that compound (1R, 2R, 3R, 5S)-(-)- isopinocampheylamine has the ability to inhibit channel M2 protein of influenza A H1N1 virus. This research modified (1R, 2R, 3R, 5S)-(-)- isopinocampheylamine in silico to obtain better inhibitors. Three inhibitors docking with standard and 52 inhibitor modifications were performed against the M2 protein channel and drug scan for modification inhibitors was also conducted. Docking results had the three best binding affinity of modification inhibitors and its potency of inhibition is much better than the standard ligands. Based on drug analysis scan, the modified inhibitor has good pharmacological properties which are indicated by the value of drug-likeness, drug score, oral bioavailability and toxicity.

Original languageEnglish
Pages (from-to)25-46
Number of pages22
JournalTrends in Bioinformatics
Volume5
Issue number2
DOIs
Publication statusPublished - 29 May 2012

Keywords

  • Influenza a virus H1N1
  • Inhibitor
  • M2 protein channel
  • Molecular docking

Fingerprint Dive into the research topics of 'In silico modification of (1R, 2R, 3R, 5S)-(-)- Isopinocampheylamine as inhibitors of M2 proton channel in influenza a virus subtype H1N1, using the molecular docking approach'. Together they form a unique fingerprint.

  • Cite this