TY - JOUR
T1 - Daphnoretin from Carthamus tinctorius as a Potential Inflammatory Inhibitor in COVID-19 by Binding to Toll-like Receptor-4
T2 - An in silico Molecular Docking Study
AU - Hansur, Lismayana
AU - Louisa, Melva
AU - Wuyung, Puspita Eka
AU - Fadilah, Fadilah
N1 - Funding Information:
Edited by: Sinisa Stojanoski Citation: Hansur L, Louisa M, Wuyung PE, Fadillah F. Daphnoretin from Carthamus tinctoriuass a Potential Inflammatory Inhibitor in COVID-19 by Binding to Toll-like Receptor-4: An in silicoMolecular Docking Study. Open Access Maced J Med Sci. 2021 Jan 31; 10(A):220-227. https://doi.org/10.3889/oamjms.2022.7961 Keywords: Cytokine storm; FcγRIIa; Flavonoids; Rutin; SARS-CoV2 *Correspondence: Melva Louisa, Department of Pharmacology and Therapeutics, Faculty of Medicine Universitas Indonesia, Jl. Salemba Raya no 6, Jakarta Pusat, Jakarta, Indonesia. E-mail: [email protected] Received: 15-Nov-2021 Revised: 11-Jan-2022 Accepted: 21-Jan-2022 Copyright: © 2022 Lismayana Hansur, Melva Louisa, Puspita Eka Wuyung, Fadilah Fadilah Funding: This study was supported through a grant from the Indonesian Ministry of Research and Technology and National Research and Innovation Agency (No. NKB-305/ UN2.RST/HKP.05.00/2021) Competing Interests: The authors have declared that no competing interests Open Access: This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0)
Publisher Copyright:
© 2022 Lismayana Hansur, Melva Louisa, Puspita Eka Wuyung, Fadilah Fadilah.
PY - 2022/1/1
Y1 - 2022/1/1
N2 - BACKGROUND: Cytokine storm in COVID-19 patients has contributed to many morbidities and mortalities in patients. Studies have found that toll-like receptors (TLRs) and some Fc receptors play essential roles in the hyperactivation of the immune system. Up to date, researchers are still in progress to discover effective and safe drugs to alleviate the hyperinflammatory state in COVID-19. The previous studies had shown that Carthamus tinctorius and its bioactive compounds might have anti-inflammatory activities in animal models. AIM: We aimed to investigate the possible interactions of several flavonoids from C. tinctorius with several immune system components using a biocomputational approach. METHODS: Molecular docking was done using the AutoDock program based on the Kyoto Encyclopedia of Genes and Genomes (KEGG) COVID-19 pathway. The most suitable receptors found were studied to study the interactions with several flavonoids from C. tinctorius. RESULTS: TLR4, TLR8, and FcγRIIa were found to bind with SARS CoV2 inflammatory pathway and further selected as macromolecules for potential interactions study with 22 flavonoids from C. tinctorius. Of the 22 flavonoids studied, daphnoretin showed the best binding affinity with TLR4 and Rutin was shown to attach best with FcγRIIa. Unlike its excellent binding to TLR4, daphnoretin showed weak binding to TLR8. CONCLUSION: Daphnoretin showed an excellent affinity with TLR4 and might be a good candidate as an inhibitor in hyperinflammatory reactions in COVID-19 DTLR8.
AB - BACKGROUND: Cytokine storm in COVID-19 patients has contributed to many morbidities and mortalities in patients. Studies have found that toll-like receptors (TLRs) and some Fc receptors play essential roles in the hyperactivation of the immune system. Up to date, researchers are still in progress to discover effective and safe drugs to alleviate the hyperinflammatory state in COVID-19. The previous studies had shown that Carthamus tinctorius and its bioactive compounds might have anti-inflammatory activities in animal models. AIM: We aimed to investigate the possible interactions of several flavonoids from C. tinctorius with several immune system components using a biocomputational approach. METHODS: Molecular docking was done using the AutoDock program based on the Kyoto Encyclopedia of Genes and Genomes (KEGG) COVID-19 pathway. The most suitable receptors found were studied to study the interactions with several flavonoids from C. tinctorius. RESULTS: TLR4, TLR8, and FcγRIIa were found to bind with SARS CoV2 inflammatory pathway and further selected as macromolecules for potential interactions study with 22 flavonoids from C. tinctorius. Of the 22 flavonoids studied, daphnoretin showed the best binding affinity with TLR4 and Rutin was shown to attach best with FcγRIIa. Unlike its excellent binding to TLR4, daphnoretin showed weak binding to TLR8. CONCLUSION: Daphnoretin showed an excellent affinity with TLR4 and might be a good candidate as an inhibitor in hyperinflammatory reactions in COVID-19 DTLR8.
KW - Cytokine storm
KW - FcγRIIa
KW - Flavonoids
KW - Rutin
KW - SARS-CoV2
UR - http://www.scopus.com/inward/record.url?scp=85126792763&partnerID=8YFLogxK
U2 - 10.3889/oamjms.2022.7961
DO - 10.3889/oamjms.2022.7961
M3 - Article
AN - SCOPUS:85126792763
SN - 1857-5749
VL - 10
SP - 220
EP - 227
JO - Open Access Macedonian Journal of Medical Sciences
JF - Open Access Macedonian Journal of Medical Sciences
ER -