Cuminaldehyde for COVID-19

The search for effective therapeutics against COVID-19 remains imperative, and natural compounds have emerged as promising candidates. Our study explores the potential of bioactive phytochemicals from the traditional Siddha formulation MilagaiKudineer as inhibitors against key target proteins of the SARS-CoV-2 virus. Through in-silico docking analyses, the interactions of phytochemicals from Cuminum cyminum, Curcuma longa, and Capsicum annuum with the receptor-binding domain of the SARS-CoV-2 spike glycoprotein (PDB ID: 6VSB), the SARS-CoV2 RNA-dependent RNA polymerase (PDB ID: 6NUR), and the main protease, 3CL pro (PDB ID: 6LU7) were examined. Notable compounds such as Curcumin, Quercetin, Capsaicin, and Ascorbic acid demonstrated significant binding affinities towards these viral targets, suggesting mechanisms by which these phytochemicals may disrupt viral entry and replication. Our findings also highlight the potential of compounds like Carvacrol, Cuminaldehyde, Linalool, and Dihydrocapsaicin in mediating antiviral effects by interfacing with key amino acid residues of the spike glycoprotein. These interactions are indicative of their capacity to hinder the virus-host cellbinding process. Moreover, the interaction of select phytochemicals with the SARS-CoV2 RNA-dependent RNA polymerase and the 3CLpro enzyme suggests a possible inhibitory effect on viral replication. Given the promising interactions observed, these phytochemicals warrant further investigation through in vitro and in vivo studies to validate their antiviral efficacy against COVID-19. This research underscores the importance of exploring traditional medicinal formulations for potential therapeutic agents in the fight against emerging infectious diseases.

The COVID-19 pandemic that broken out in 2020 is becoming more worrying for the world. Although there is no 100 % success against COVID-19, certain synthetic drugs are currently used despite various side effects. Therefore, studies on the discovery of new treatment alternatives come to the fore. Studies so far show that natural products are still important resources for the discovery of new therapeutic agents. Plant-derived essential oils are complex volatiles composed of various phytochemicals, mostly containing compounds such as sesquiterpenes, monoterpenes, and phenylpropanoids. In this study, especially thymol and carvacrol compounds specific to the Lamiaceae (Labiate) family and aromatic monoterpenes derived from these compounds were modeled against COVID-19. Results were compared with remdesivir, hydroxychloroquine, and favipiravir used as synthetic drugs. Dock and molecular dynamics simulations analyzed these molecules’ potential inhibitor efficiency of the SARS-CoV2 Mpro. Lipinski parameters and Docking results were demonstrated that ligands carvacrol (2), carvacryl acetate (11) and cuminaldehyde (12) are potential inhibitors towards COVID-19. According to the results, it is seen that medicinal aromatic herbs, which contain these volatile components with the fewer side effects than synthetic drugs, have the potential to be used as supplements in the pharmaceutical industry.