Bioprospecting phytochemicals of Rosmarinus officinalis L. for targeting SARS-CoV-2 main protease (Mpro): a computational study

Patel, Unnati P.; Desai, Krishna; Dabhi, Ranjitsinh C; Maru, Jayesh J.; Shrivastav, Pranav S.

doi:10.1007/s00894-023-05569-6

Cited by 8 publications

(3 citation statements)

References 55 publications

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“…Chlorogenic acid and rosmarinic acid showed many chemical interactions with 6LZG. These two compounds, chlorogenic acid and rosmarinic acid, were docked against the SAR-Cov 2 protein 6LZG and it was noted these compounds showed a good binding affinity and appreciable hydrogen bonding interactions with amino acid residues of the protein ( Adem S. E. et al, 2021 ; Jahan et al, 2021 ; Patel et al, 2023 ).…”

Section: Resultsmentioning

confidence: 99%

Exploration of phenolic acid derivatives as inhibitors of SARS-CoV-2 main protease and receptor binding domain: potential candidates for anti-SARS-CoV-2 therapy

Shafiq,

Mehroze,

Sarwar

et al. 2023

Front. Chem.

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Severe acute respiratory Syndrome-Coronavirus-2 (SARS-CoV-2) is the etiological virus of Coronavirus Disease 2019 (COVID-19) which has been a public health concern due to its high morbidity and high mortality. Hence, the search for drugs that incapacitate the virus via inhibition of vital proteins in its life cycle is ongoing due to the paucity of drugs in clinical use against the virus. Consequently, this study was aimed at evaluating the potentials of natural phenolics against the Main protease (Mpro) and the receptor binding domain (RBD) using molecular modeling techniques including molecular docking, molecular dynamics (MD) simulation, and density functional theory (DFT) calculations. To this end, thirty-five naturally occurring phenolics were identified and subjected to molecular docking simulation against the proteins. The results showed the compounds including rosmarinic acid, cynarine, and chlorogenic acid among many others possessed high binding affinities for both proteins as evident from their docking scores, with some possessing lower docking scores compared to the standard compound (Remdesivir). Further subjection of the hit compounds to drug-likeness, pharmacokinetics, and toxicity profiling revealed chlorogenic acid, rosmarinic acid, and chicoric acid as the compounds with desirable profiles and toxicity properties, while the study of their electronic properties via density functional theory calculations revealed rosmarinic acid as the most reactive and least stable among the sets of lead compounds that were identified in the study. Molecular dynamics simulation of the complexes formed after docking revealed the stability of the complexes. Ultimately, further experimental procedures are needed to validate the findings of this study.

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Section: Resultsmentioning

confidence: 99%

Exploration of phenolic acid derivatives as inhibitors of SARS-CoV-2 main protease and receptor binding domain: potential candidates for anti-SARS-CoV-2 therapy

Shafiq,

Mehroze,

Sarwar

et al. 2023

Front. Chem.

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“…A molecular docking analysis was performed to assess the binding affinity of 30 compounds extracted from rosemary to the SARS-CoV-2 main protease in comparison to remdesivir and favipiravir as positive controls. Mostly, apigenin, diosmin, betulinic acid, luteolin, and carnosol showed potent binding affinity for M pro , which indicates the possibility of using rosemary as an inhibitor and blocker of the SARS-CoV-2 life cycle by disrupting its replication inside the host [ 141 ]. Moreover, another molecular docking in silico analysis performed on different plants, including Rosmarinus officinalis , Thymbra spicata , Satureja thymbra , and Stachys lavandulifolia plants, showed that rosmarinic acid and rosmanol, which are found mostly in rosemary, hold a high potential to inhibit M pro and ACE2.…”

Section: Rosmarinus Officinale ( R Officinale ...mentioning

confidence: 99%

Treating COVID-19 with Medicinal Plants: Is It Even Conceivable? A Comprehensive Review

Al-Jamal,

Idriss,

Roufayel

et al. 2024

Viruses

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In 2020, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) challenged the world with a global outbreak that led to millions of deaths worldwide. Coronavirus disease 2019 (COVID-19) is the symptomatic manifestation of this virus, which can range from flu-like symptoms to utter clinical complications and even death. Since there was no clear medicine that could tackle this infection or lower its complications with minimal adverse effects on the patients’ health, the world health organization (WHO) developed awareness programs to lower the infection rate and limit the fast spread of this virus. Although vaccines have been developed as preventative tools, people still prefer going back to traditional herbal medicine, which provides remarkable health benefits that can either prevent the viral infection or limit the progression of severe symptoms through different mechanistic pathways with relatively insignificant side effects. This comprehensive review provides scientific evidence elucidating the effect of 10 different plants against SARS-CoV-2, paving the way for further studies to reconsider plant-based extracts, rich in bioactive compounds, into more advanced clinical assessments in order to identify their impact on patients suffering from COVID-19.

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“…One of the most famous inhibitors is N3 (PubChem CID 6323191) [17]. Many studies focus on repurposing known antiviral drugs [36,[40][41][42][43][44][45], or on studying natural compounds [46][47][48][49][50]. Such an approach has several advantages, namely, reducing the chance of candidate failure or shortening the development time and cost.…”

Section: Introductionmentioning

confidence: 99%

Computer Aided Structure-Based Drug Design of Novel SARS-CoV-2 Main Protease Inhibitors: Molecular Docking and Molecular Dynamics Study

Kolybalov,

Kadtsyn,

Arkhipov

2024

Computation

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Severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2) virus syndrome caused the recent outbreak of COVID-19 disease, the most significant challenge to public health for decades. Despite the successful development of vaccines and promising therapies, the development of novel drugs is still in the interests of scientific society. SARS-CoV-2 main protease Mpro is one of the key proteins for the lifecycle of the virus and is considered an intriguing target. We used a structure-based drug design approach as a part of the search of new inhibitors for SARS-CoV-2 Mpro and hence new potential drugs for treating COVID-19. Four structures of potential inhibitors of (4S)-2-(2-(1H-imidazol-5-yl)ethyl)-4-amino-2-(1,3-dihydroxypropyl)-3-hydroxy-5-(1H-imidazol-5-yl)pentanal (L1), (2R,4S)-2-((1H-imidazol-4-yl)methyl)-4-chloro-8-hydroxy-7-(hydroxymethyl)octanoic acid (L2), 1,9-dihydroxy-6-(hydroxymethyl)-6-(((1S)-1,7,7-trimethylbicyclo [2.2.1]heptan-2-yl)amino)nonan-4-one (L3), and 2,4,6-tris((4H-1,2,4-triazol-3-yl)amino)benzonitrile (L4) were modeled. Three-dimensional structures of ligand–protein complexes were modeled and their potential binding efficiency proved. Docking and molecular dynamic simulations were performed for these compounds. Detailed trajectory analysis of the ligands’ binding conformation was carried out. Binding free energies were estimated by the MM/PBSA approach. Results suggest a high potential efficiency of the studied inhibitors.

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Bioprospecting phytochemicals of Rosmarinus officinalis L. for targeting SARS-CoV-2 main protease (Mpro): a computational study

Cited by 8 publications

References 55 publications

Exploration of phenolic acid derivatives as inhibitors of SARS-CoV-2 main protease and receptor binding domain: potential candidates for anti-SARS-CoV-2 therapy

Exploration of phenolic acid derivatives as inhibitors of SARS-CoV-2 main protease and receptor binding domain: potential candidates for anti-SARS-CoV-2 therapy

Treating COVID-19 with Medicinal Plants: Is It Even Conceivable? A Comprehensive Review

Computer Aided Structure-Based Drug Design of Novel SARS-CoV-2 Main Protease Inhibitors: Molecular Docking and Molecular Dynamics Study

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