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

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.