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Abstract
In the present work, at first, density functional theory calculations were performed to investigate the molecular structure of the Chlorogenic, Ellagic, and Quisqualic acids by CAM-B3LYP/MidiX level of theory. A detail of quantum molecular descriptors of the title compounds such as ionization potential (IP) and Electron Affinities (EA), Hardness (η), Softness (S), Electronegativity (μ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) have been calculated. Pharmacokinetic properties of the title compounds and their bioactivity were investigated. In the following, a molecular docking study was carried out to screen for an effective available compound that may work as a strong inhibitor for the SARS-CoV-2 main protease Mpro. The binding energy between SARS-CoV-2 main protease Mpro and title organic acids showed a good binding affinity. Therefore, the Chlorogenic, Ellagic, and Quisqualic acids can be used for potential application against the SARS-CoV-2 main protease Mpro.
Highlights
The appearance of a severe acute respiratory syndrome (SARS-CoV-2) created a pandemic in the Wuhan city and more than 212 countries, resulting in over 27 million infections and about 900.000 deaths worldwide [1-4]
SARS-CoV-2 can encode cysteine proteases, including the chymotrypsin-like cysteine (3CLpro) or main protease (Mpro) and the papain-like cysteine protease (PLpro), which are responsible for catalyzing the proteolysis of polyproteins translated from the genome of the virus into nonstructural proteins required for packaging the nascent virion and replication of virus [7-10]
The Ellagic acid can be considered bioactive as a Nuclear receptor ligand, Enzyme inhibitor, and moderately active as a GPCR ligand, Ion channel modulator, Kinase inhibitor, Protease inhibitor, and Enzyme inhibitor
Summary
The appearance of a severe acute respiratory syndrome (SARS-CoV-2) created a pandemic in the Wuhan city and more than 212 countries, resulting in over 27 million infections and about 900.000 deaths worldwide [1-4]. Chlorogenic acid (CGA) is an important biologically active phenolic compound, being the main component of coffee and tea produced by the plant's special species [12-14]. It is recently receiving high attention due to its many promising useful effects related to its antiinflammatory and antioxidant properties, such as regulation of glucose and lipid metabolism in cardiovascular [15], diabetes [16], cancer [17], and fatty liver [18] diseases. Computational/In silico methods are utilized to screen the potential inhibitory of Chlorogenic, Ellagic, and Quisqualic acids for SARS-CoV-2 main protease Mpro. ADMET characteristics are evaluated to represent selected inhibitors' compatibility for human administration, whereas molecular docking and DFT investigations are utilized to analyze their reactivity and binding with SARS-CoV-2 main protease Mpro
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