Scopus
Seven Compounds from Turmeric Essential Oil Inhibit Three Key Proteins Involved in SARS-CoV-2 Cell Entry and Replication in silico
Journal of Computational Biophysics and Chemistry · Aralık 2021
Makale Bilgileri
DergiJournal of Computational Biophysics and Chemistry
Yayın TarihiAralık 2021
Cilt / Sayfa20 · 785-795
Scopus ID2-s2.0-85120070903
Özet
Introduction: Turmeric rhizome (Cucurma longa L.) has showed great potential as a traditional drug in folk medicine of several countries. In light of the prominent use of turmeric rhizome in treating both respiratory and viral diseases, we aimed to dock major compounds from the essential oil of turmeric against three key proteins involved in COVID-19 cell entry and replication. Methods: The essential oil of turmeric rhizome was obtained using a hydrodistillation technique, and the chemical characterization of the oil was investigated using GC-MS/GC-FID. Then, main compounds were docked with the key proteins of COVID-19. Results: A total of 26 components were identified in the essential oil extracted from the rhizomes via GC-MS/GC-FID. Seven dominant compounds (turmerone (31.4%), ar-turmerone (16.1%), turmerol (14.6%), terpinolene (11.0%), α-zingiberene (5.2%), β-sesquiphellandrene (4.8%), and β-caryophyllene (3.5%)) were docked against COVID-19 main protease, papain-like protease (PLpro), spike protein and 3C-like protease (3CLpro), and the best inhibitor was picked according to the calculated binding affinity and non-bonding interactions with the protein active site. β-sesquiphellandrene and α-zingiberene showed highest besides the same binding affinity towards COVID-19 virus (-6.38 and -6.39kcal/mol, respectively). α-zingiberene was found to bind at the active site of the COVID-19 protein and interacted with different non-bonding interactions, while turmerol showed the highest affinity (-5.78kcal/mol) against CLpro enzyme by binding with Met165, Leu141, Met49, Ser144, Cys145, and Glu166 residues. Conclusion: The essential oil of turmeric harbors a blend of potentially bioactive compounds that may be considered as a good target against COVID-19 virus and warrants further experimental studies.
Yazarlar (8)
1
Mohamad Fawzi Mahomoodally
2
Bibi Sharmeen Jugreet
3
Gokhan Zengin
ORCID: 0000-0001-6548-7823
4
Legoabe J. Lesetja
5
Hassan H. Abdallah
6
Mohammed Oday Ezzat
7
Monica Gallo
8
Domenico Montesano
ORCID: 0000-0002-8857-2091
Anahtar Kelimeler
3C-like protease
COVID-19
Curcuma longa
essential oil
papain-like protease
spike protein
Kurumlar
North-West University
Potchefstroom South Africa
Salahaddin University-Erbil
Erbil Iraq
Selçuk Üniversitesi
Selçuklu Turkey
Università degli Studi di Napoli Federico II
Naples Italy
Università degli Studi di Perugia
Perugia Italy
University of Anbar
Ramadi Iraq
University of Mauritius
Reduit Mauritius
Metrikler
5
Atıf
8
Yazar
6
Anahtar Kelime