Molecular docking and dynamics studies on propolis sulabiroin-A as a potential inhibitor of SARS-CoV-2

Jaka Fajar Fatriansyah, Raihan Kenji Rizqillah, Muhamad Yusup Yandi, Dwitya Nur Fadilah, Muhamad Sahlan

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Molecular docking and dynamics simulations were conducted to investigate the antiviral activity of Propolis Sulabiroin-A to inhibit the SARS-CoV-2 virus with quercetin, hesperidin, and remdesivir as control ligands. The parameters calculated were docking score and binding energy/molecular mechanics-generalized born surface area (MMGBSA), root mean square displacement (RMSD), and root mean square fluctuation (RMSF). Docking and MMGBSA scores showed that all the ligands demonstrate an excellent candidate as an inhibitor, and the order of both scores is hesperidin, remdesivir, quercetin, and sulabiroin-A. The molecular dynamics simulation showed that all the ligands are good candidates as inhibitors. Although the fluctuation of Sulabiroin-A is relatively high, it has less protein–ligand interaction time than other ligands. Overall, there is still a good possibility that sulabiroin-A can be used as an alternative inhibitor if a new structure of receptor SARS-CoV-2 is used.

Original languageEnglish
Article number101707
JournalJournal of King Saud University - Science
Volume34
Issue number1
DOIs
Publication statusPublished - Jan 2022

Keywords

  • Drug discovery
  • Molecular docking
  • Molecular dynamics
  • SARS-CoV-2
  • Sulabiroin-A

Fingerprint

Dive into the research topics of 'Molecular docking and dynamics studies on propolis sulabiroin-A as a potential inhibitor of SARS-CoV-2'. Together they form a unique fingerprint.

Cite this