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Bioinformatics study of curcumin, demethoxycurcumin, bisdemethoxycurcumin and cyclocurcumin compounds in Curcuma longa as an antiviral agent via nucleocapsid on SARS-CoV-2 inhibition

Hidayah et al., International Conference on Organic and Applied Chemistry, doi:10.1063/5.0197724
Feb 2024  
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Curcumin for COVID-19
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In Silico study showing binding of curcumin, demethoxycurcumin, bisdemethoxycurcumin and cyclocurcumin to the SARS-CoV-2 nucleocapsid protein. Authors find curcumin has the strongest predicted binding affinity. All compounds showed suitable pharmacokinetic properties. Binding is predicted to inhibit viral genome replication and transcription by disrupting ribonucleoprotein complex formation.
In Silico studies predict inhibition of SARS-CoV-2 with curcumin or metabolites via binding to the spike Note A, Nag, Moschovou, Kandeil, Singh (B) (and specifically the receptor binding domain Note B, Kant, Srivastava, Eleraky), Mpro Note C, Moschovou, Kandeil, Srivastava, Naderi Beni, Rajagopal, Rampogu, Sekiou, Singh, Winih Kinasih, Thapa, Bahun, Eleraky, RNA-dependent RNA polymerase Note D, Singh (C), Eleraky, ACE2 Note E, Singh (B), Thapa, Alkafaas, nucleocapsid Note F, Hidayah, Suravajhala, and nsp10 Note G, Suravajhala proteins. In Vitro studies demonstrate inhibition of the spike Note A, Mohd Abd Razak (and specifically the receptor binding domain Note B, Goc (B)), Mpro Note C, Bahun, Guijarro-Real, Mohd Abd Razak, Wu, ACE2 Note E, Goc (B), and TMPRSS2 Note H, Goc (B) proteins. In Vitro studies demonstrate efficacy in Calu-3 Note I, Bormann, A549 Note J, Mohd Abd Razak, 293T Note K, Zhang, HEK293-hACE2 Note L, Nittayananta, Wu, 293T/hACE2/TMPRSS2 Note M, Septisetyani, and Vero E6 Note N, Bormann, Eleraky, Kandeil, Leka, Mohd Abd Razak, Nittayananta, Singh, Teshima, Marín-Palma cells. Curcumin is predicted to inhibit the interaction between the SARS-CoV-2 spike protein receptor binding domain and the human ACE2 receptor for the delta and omicron variants Kant, decreases pro-inflammatory cytokines induced by SARS-CoV-2 in peripheral blood mononuclear cells Marín-Palma, and alleviates SARS-CoV-2 spike protein-induced mitochondrial membrane damage and oxidative stress Zhang.
Hidayah et al., 6 Feb 2024, peer-reviewed, 3 authors. Contact:,,
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperCurcuminAll
Bioinformatics study of curcumin, demethoxycurcumin, bisdemethoxycurcumin and cyclocurcumin compounds in Curcuma longa as an antiviral agent via nucleocapsid on SARS-CoV-2 inhibition
Rizka Nurul Hidayah, Dewi Santosaningsih, Roihatul Muti’ah
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has a higher reproduction rate (R0) than SARS-CoV-1 is assessed to be 2.5 contrasted with 2.0-3.0 for SARS-CoV, indicating a much faster spread. During the replication process, the viral ribonucleic acid (RNA) genome is bound to the nucleocapsid and packaged into a ribonucleoprotein complex (RNP) which is essential for maintaining RNA conformation for genome replication and copy. Antiviral agents are given to prevent the replication area from expanding. In silico simulation was used to predict an interaction between Curcuma longa compound as an Antiviral agent by inhibiting viral RNA transcription and replication through inhibiting the activity of the nucleocapsid during the screening of a new compound as a drug candidate. The Nucleocapsid structures were used to create the protein target from Protein Data Bank. PubChem online tool was used to determine the structure of Curcumin, Demethoxycurcumin, Bisdemethoxycurcumin, and Cyclocurcumin as ligands. With the help of software like pkCSM, Protox, and SwissADME, these structures are analyzed for pharmacokinetics and physicochemistry interactions. To predict the most probable compliance of how the ligand will tie to the macromolecule evaluated through the action of the compound in light of the Rerank Score using the Molegro Virtual Docker 6.0 software. When curcumin binds to 6VYO, it has the lowest bond energy (-73,8743 Kcal/mol) than the native ligand and comparison drug Chloroquine (-60.438 Kcal/mol and -59.062 Kcal/mol, respectively). These findings tend to inhibit the role of nucleocapsids in the binding of viral RNA genomes and the packaging process into ribonucleoprotein complexes (RNPs), leading to the prevention of viral infection, replication, and packaging processes of the virus.
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