ArticleSaudi journal of biological sciences2022
Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies.
Article in Saudi journal of biological sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed.
- Determination of the Inhibitory Potential of Chalcones on Myeloperoxidase Enzyme Activity: In vitro and Molecular Docking Studies.Cell biochemistry and biophysics · 2025Article
- Unveiling the antiviral inhibitory activity of ebselen and ebsulfur derivatives on SARS-CoV-2 using machine learning-based QSAR, LB-PaCS-MD, and experimental assay.Scientific reports · 2025Article
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- Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints.Molecular diversity · 2024Article
- Elucidating the monoamine oxidase B inhibitory effect of kaurene diterpenoids from Xylopia aethiopica: An in silico approach.PloS one · 2024Article
- Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies.PloS one · 2024Article
- Use of Immunoglobulin Y Antibodies: Biosensor-based Diagnostic Systems and Prophylactic and Therapeutic Drug Delivery Systems for Viral Respiratory Diseases.Current topics in medicinal chemistry · 2024Review
- Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives.Frontiers in chemistry · 2024Article
- Predictive Assessment of the Antiviral Properties ofAdvances in virology · 2024Article
- The hope and hype of ellagic acid and urolithins as ligands of SARS-CoV-2 Nsp5 and inhibitors of viral replication.Journal of enzyme inhibition and medicinal chemistry · 2023Article
- Coagulopathy and thromboembolic events a pathogenic mechanism of COVID-19 associated with mortality: An updated review.Journal of clinical laboratory analysis · 2023Review
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- UtilizingFrontiers in nutrition · 2023Article
- Valorization ofFrontiers in nutrition · 2023Article
- Development of gold nanoparticle-based biosensors for COVID-19 diagnosis.Beni-Suef University journal of basic and applied sciences · 2022Review
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9 authors.
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Abstract
The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications; these viral enzymes have been recognized as one of the most favorable targets for drug discovery against SARS-CoV-2. In the present study, we screened 225 phytocompounds present in 28 different Indian spices to identify compounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro. Molecular docking, molecular dynamics simulation, molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) binding free energy calculations, and absorption, distribution, metabolism, excretion and toxicity (ADMET) studies were done. Based on binding affinity, dynamics behavior, and binding free energies, the present study identifies pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate derivative (PDT), rutin, and dihyroxy-oxan-phenyl-chromen-4-one derivative (DOC), luteolin-7-glucoside-4'-neohesperidoside as promising inhibitors of SARS-CoV-2 Mpro and PLpro, respectively.
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