Anthocyanin derivatives as potent inhibitors of SARS-CoV-2 main protease: An in-silico perspective of therapeutic targets against COVID-19 pandemic

Fakhar, Zeynab; Faramarzi, Bahar; Pacifico, Severina; Faramarzi, Shadab

doi:10.1080/07391102.2020.1801510

Cited by 40 publications

(40 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This involved eliminating of crystallographic waters, adding missing hydrogens/side chain atoms, and assigning the appropriate charge and protonation state for the acidic as well as basic amino acid residues at pH 7.0. The enzyme structure was subjected to an energy minimization step using the OPLS-2005 force-field 15 , 16 with a root mean square deviation (RMSD) cut-off value of 0.30 Å to relieve the steric clashes among the residues due to the addition of hydrogen atoms 17 .…”

Section: Methodsmentioning

confidence: 99%

ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19

Fakhar

Khan

Alomar

et al. 2021

Sci Rep

Self Cite

View full text Add to dashboard Cite

A new pathogen severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has spread worldwide and become pandemic with thousands new deaths and infected cases globally. To address coronavirus disease (COVID-19), currently no effective drug or vaccine is available. This necessity motivated us to explore potential lead compounds by considering drug repurposing approach targeting main protease (Mpro) enzyme of SARS-CoV-2. This enzyme considered to be an attractive drug target as it contributes significantly in mediating viral replication and transcription. Herein, comprehensive computational investigations were performed to identify potential inhibitors of SARS-CoV-2 Mpro enzyme. The structure-based pharmacophore modeling was developed based on the co-crystallized structure of the enzyme with its biological active inhibitor. The generated hypotheses were applied for virtual screening based PhaseScore. Docking based virtual screening workflow was used to generate hit compounds using HTVS, SP and XP based Glide GScore. The pharmacological and physicochemical properties of the selected lead compounds were characterized using ADMET. Molecular dynamics simulations were performed to explore the binding affinities of the considered lead compounds. Binding energies revealed that compound ABBV-744 binds to the Mpro with strong affinity (ΔGbind −45.43 kcal/mol), and the complex is more stable in comparison with other protein–ligand complexes. Our study classified three best compounds which could be considered as promising inhibitors against main protease SARS-CoV-2 virus.

show abstract

Section: Methodsmentioning

confidence: 99%

ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19

Fakhar

Khan

Alomar

et al. 2021

Sci Rep

Self Cite

View full text Add to dashboard Cite

show abstract

“…Anthocyanins have been demonstrated to reduce the risks of serious diseases such as cancer and obesity, and the compounds have antiviral, anti-inflammatory, and anti-skin aging effects [ 1 , 2 , 3 , 4 , 5 , 6 ]. In plants, although their function is not completely understood, the major role of anthocyanins has been reported as protecting against free radicals during physiological metabolism; in particular, anthocyanin can alleviate cell damage when plants are grown under biotic and abiotic stresses [ 7 ].…”

Section: Introductionmentioning

confidence: 99%

The Potential of High-Anthocyanin Purple Rice as a Functional Ingredient in Human Health

Yamuangmorn

Prom‐u‐thai

2021

Antioxidants

View full text Add to dashboard Cite

Purple rice is recognized as a source of natural anthocyanin compounds among health-conscious consumers who employ rice as their staple food. Anthocyanin is one of the major antioxidant compounds that protect against the reactive oxygen species (ROS) that cause cellular damage in plants and animals, including humans. The physiological role of anthocyanin in plants is not fully understood, but the benefits to human health are apparent against both chronic and non-chronic diseases. This review focuses on anthocyanin synthesis and accumulation in the whole plant of purple rice, from cultivation to the processed end products. The anthocyanin content in purple rice varies due to many factors, including genotype, cultivation, and management as well as post-harvest processing. The cultivation method strongly influences anthocyanin content in rice plants; water conditions, light quantity and quality, and available nutrients in the soil are important factors, while the low stability of anthocyanins means that they can be dramatically degraded under high-temperature conditions. The application of purple rice anthocyanins has been developed in both functional food and other purposes. To maximize the benefits of purple rice to human health, understanding the factors influencing anthocyanin synthesis and accumulation during the entire process from cultivation to product development can be a path for success.

show abstract

“…Regarding 3CL pro , recent efforts, have identified potential inhibitors among: alkaloids [ 133 , 134 , 135 , 136 , 137 , 138 ], and especially indole alkaloids [ 139 , 140 , 141 , 142 , 143 , 144 ]; terpenoids [ 138 ], and especially diterpenes [ 133 , 145 ]; sesquiterpenes [ 134 , 146 , 147 ], sesquiterpene lactones [ 148 ], and triterpenes [ 133 , 136 , 140 , 149 ]; anthocyanins [ 150 , 151 ] and proanthocyanidins [ 152 , 153 ]; ellagitannins [ 153 , 154 ]; flavonoids [ 133 , 137 , 140 , 144 , 147 , 148 , 152 , 155 , 156 , 157 , 158 , 159 , 160 , 161 ], biflavonoids [ 162 ], and macrocyclic flavonoids [ 148 ]; isoflavones [ 144 , 148 ]; chalcones […”

Section: Nps With Anti-hcov Potentialmentioning

confidence: 99%

Natural and Nature-Derived Products Targeting Human Coronaviruses

et al. 2021

View full text Add to dashboard Cite

The ongoing pandemic of severe acute respiratory syndrome (SARS), caused by the SARS-CoV-2 human coronavirus (HCoV), has brought the international scientific community before a state of emergency that needs to be addressed with intensive research for the discovery of pharmacological agents with antiviral activity. Potential antiviral natural products (NPs) have been discovered from plants of the global biodiversity, including extracts, compounds and categories of compounds with activity against several viruses of the respiratory tract such as HCoVs. However, the scarcity of natural products (NPs) and small-molecules (SMs) used as antiviral agents, especially for HCoVs, is notable. This is a review of 203 publications, which were selected using PubMed/MEDLINE, Web of Science, Scopus, and Google Scholar, evaluates the available literature since the discovery of the first human coronavirus in the 1960s; it summarizes important aspects of structure, function, and therapeutic targeting of HCoVs as well as NPs (19 total plant extracts and 204 isolated or semi-synthesized pure compounds) with anti-HCoV activity targeting viral and non-viral proteins, while focusing on the advances on the discovery of NPs with anti-SARS-CoV-2 activity, and providing a critical perspective.

show abstract

Anthocyanin derivatives as potent inhibitors of SARS-CoV-2 main protease: An in-silico perspective of therapeutic targets against COVID-19 pandemic

Cited by 40 publications

References 67 publications

ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19

ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19

The Potential of High-Anthocyanin Purple Rice as a Functional Ingredient in Human Health

Natural and Nature-Derived Products Targeting Human Coronaviruses

Contact Info

Product

Resources

About