SARS-CoV-2 main protease inhibition by compounds isolated from Luffa cylindrica using molecular docking

Thao Quyen Cao, Jeong Ah Kim, Mi Hee Woo, Byung Sun Min

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

In this study, chemical investigation of methanol extract of the air-dried fruits of Luffa cylindrica led to the identification of a new δ‐valerolactone (1), along with sixteen known compounds (2–17). Their chemical structures including the absolute configuration were elucidated by extensive spectroscopic analysis and electronic circular dichroism analysis, as well as by comparison with those reported in the literature. For the first time in literature, we have examined the binding potential of the isolated compounds to highly conserved protein, Mpro of SARS-CoV-2 using the molecular docking technique. We found that the isolated saponins (14–17) bind to the substrate‐binding pocket of SARS-CoV-2 Mpro with docking energy scores of –7.13, –7.29, –7.47, and –7.54 kcal.mol−1, respectively, along with binding abilities equivalent to an already claimed N3 protease inhibitor (–7.51 kcal.mol−1).

Original languageEnglish
Article number127972
JournalBioorganic and Medicinal Chemistry Letters
Volume40
DOIs
StatePublished - 15 May 2021

Keywords

  • Luffa cylindrical
  • Molecular docking
  • Saponins
  • SARS-CoV-2
  • Valerolactone

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