Phenolic compounds as antiviral agents: An In-Silico investigation against essential proteins of SARS-CoV-2

Abstract

Plant biodiversity is endowed with a huge composition and variability of active molecules known for their therapeutic effects against several diseases. In this current work, several phenolic compounds are subject of in silico evaluation of their interactions with six severe acute respiratory syndrome coronavirus (SARS-CoV) enzymes to evaluate the binding mode and mechanism of phenolic compounds interactions with SARS-CoV-2 enzymes. Results of molecular docking and data analysis revealed that the importance of interactions was dependent to the phenolic class of tested ligand; tannin, biflavone and flavonoid glycoside were the most interactive classes. Among the top three ranked molecules recording lower binding energy against each virus protein target, In conclusion, it was found that Amentoflavone, Dieckol, Bilobetin, Punicalagin, Tellimagrandin-I, Tannic acid, Sciadopitysin, Ginkgetin and Chebulagic acid could be a promising antiviral drug since they present more important binding energy than conventional ones. Their interactions were justified by the Wenn diagram and Ramachandran plot. However, these phenolic compounds recorded an important bioavailability score and found fulfilling most of the drug-likeness criteria such as Lipinski's rule. Clearly, all observations point to further required works aiming to examine more deeply the possibility of using these molecules that could be probably a subject of pre-clinical studies.

Bioactive potentiality of secondary metabolites from endophytic bacteria against SARS-COV-2: An in-silico approach

“…These compounds also shows antiviral activity against various microorganisms [ 104 , 105 ]. Moreover, some recent studies presented the efficacy of these compounds against SARS-COV-2 [ 106 ].…”

Evaluation of Clove Phytochemicals as Potential Antiviral Drug Candidates Targeting SARS-CoV-2 Main Protease: Computational Docking, Molecular Dynamics Simulation, and Pharmacokinetic Profiling

“…Coronaviruses (CoVs) are a family of enveloped RNA viruses comprising seven human coronaviruses (HCoVs) causing human and animal infection ( Biswaranjan, 2022 ). These are zoonotic obligate intracellular organisms and primarily infect respiratory and associated regions, and this novel virus spreads through air transmission when an infected person coughs or sneezes ( Mittal et al, 2020 ; Majdi et al, 2022 ). HCoV-229E, HCoV-NL63, HCoV-OC43, and HCoV-HKU1 are usually seasonal, causing mild respiratory diseases that are best known for causing common cold, while other variants like CoV229E and OC43 can provoke pneumonia.…”

“…HCoV-229E, HCoV-NL63, HCoV-OC43, and HCoV-HKU1 are usually seasonal, causing mild respiratory diseases that are best known for causing common cold, while other variants like CoV229E and OC43 can provoke pneumonia. Since 3 decades of the virus domination from the first spread of severe strains of middle east respiratory syndrome (MERS)-CoV, SARS-CoV-1, and the current SARS-CoV-2, the lesser known virus is stuck on the headlines for its high pathogenicity and high proliferation rate ( Liu et al, 2020 ; Majdi et al, 2022 ). The viral infection prevails in one’s body with a highly specific recognition between the virus spike proteins through HCoV-specific receptors.…”

Derivation, Functionalization of (S)-Goniothalamin from Goniothalamus wightii and Their Derivative Targets SARS-CoV-2 MPro, SPro, and RdRp: A Pharmacological Perspective

“…The ACE-2 is highly expressed in humans, and it is a recognition site of SARS-CoV-2 [ 10 , 11 ]. The mechanism of the amplification of the microorganisms in humans can culminate in inflammatory responses and the release of a variety of molecules from macrophages, which are indispensable to fighting the disease [ 12 , 13 ]. Despite remarkable efforts, no vaccines or specialized therapies for COVID infection were initially developed.…”