A Comparative In Silico Investigation of Curcumin, Coumarin, and Cinnamaldehyde Interactions with the MPro of COVID-19
DOI:
https://doi.org/10.22034/advjse042011Keywords:
Antiviral, Coronavirus, Drug design, DFT, Inhibitor, Molecular dockingAbstract
Due to the importance of dealing with the very recent coronavirus disease (COVID-19), the current work was done to make a comparative in silico study on investigating the efficacy of each of curcumin, coumarin, and cinnamaldehyde ligands for interacting with the main protease (MPro) of COVID-19. The single ligand models were optimized using density functional theory (DFT) calculations and their frontier molecular orbitals (FMO) features were evaluated. Next, molecular docking simulations were performed to analyze the infarctions of each ligand towards the MPro target by formations of Ligand…MPro complexes. In this case, the models were categorized by the results of both of singular and complex states to show the strength of complexes by the interacting ligand as curcumin > coumarin > cinnamaldehyde. It was interesting that the prediction of chemical hardness and chemical potential of ligands were the same as the results of Ligand…Target complexes to show suitability of investigated ligands for approaching the purpose of new drug design issues.
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Copyright (c) 2023 Iqbal Hafeez, Nazir Mahmud
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