ArticleSaudi journal of biological sciences2022
Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19.
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 22 papers, 1 of them a synthesis that pooled it.
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Who cites it
22 citing papers in PubMed, 1 synthesis or guideline pooled it.
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- Macrocyclic histone deacetylase inhibitor-based near-infrared-responsive ionic nanomedicines for enhanced cancer therapy.International journal of pharmaceutics · 2026Article
- Canthaxanthin downregulates EGFR in NSCLC: network pharmacology, molecular docking, dynamics simulations, ADMET, and in-vitro analysis.Molecular diversity · 2026Article
- AnCurrent drug targets · 2026Article
- Molecular insights of vitamin D receptor SNPs and vitamin D analogs: a novel therapeutic avenue for vitiligo.Molecular diversity · 2025Article
- Rosemary essential oil: chemical composition, antiviral, cytotoxicity, and in silico molecular docking analysis against tobacco mosaic virus.Scientific reports · 2025Article
- Review
- Tectoridin modulates intertwined molecular pathways in metabolic syndrome: insights from network pharmacology, molecular docking, and in vivo studies.Inflammopharmacology · 2025Article
- Artificial intelligence in drug development for delirium and Alzheimer's disease.Acta pharmaceutica Sinica. B · 2025Review
- Structural basis of SARS-CoV-2 polymerase inhibition by nonnucleoside inhibitor HeE1-2Tyr.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents.BMC chemistry · 2025Article
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- Unleashing the anti-tumor angiogenic potential of nano-formulated orientin: In Silico, In Vitro, and In Ovo studies.PloS one · 2025Article
- Dibenzo [a, c] phenazin-11-yl(phenyl) methanone (SBLJ23), a novel selective inhibitor targeting JAK2Oncology research · 2025Article
- An Azomethine Derivative, BCS3, Targets XIAP and cIAP1/2 to Arrest Breast Cancer Progression Through MDM2-p53 and Bcl-2-Caspase Signaling Modulation.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Characterization, Anti-glycation, Anti-inflammation, and Lipase Inhibitory Properties of Rauvolfia vomitoria Leaf Extract: In Vitro and In Silico Evaluations for Obesity Treatment.Applied biochemistry and biotechnology · 2024Article
- Exploring the Antibacterial Potential ofPharmaceuticals (Basel, Switzerland) · 2024Article
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- A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds.Drug design, development and therapy · 2024Review
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5 authors.
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Abstract
COVID-19 is a progressing pandemic of coronavirus disease-2019, which had drowned the whole world in a deep sorrow sea. Uncountable deaths were extending the list of deaths every single day. The present research was aimed to study the multi-target interaction of coumarins against COVID-19 using molecular docking analysis. The structure of coumarin compounds was checked for ADME and Lipinski rule of five by using SwissADME, an online tool. SARS-CoV-2 proteins such as RdRp, PLpro, Mpro and spike protein were collected from the Protein Data Bank. The molecular docking study was performed in the PyRx tool, and the molecular interactions were visualised by Discovery Studio Visualizer. All the coumarin compounds used in the study were obeyed Lipinski's rule of 5 without any violations. All the three designed derivatives of phenprocoumon, hymecromone, and psoralen were showed high binding affinity and prominent interactions with the drug target. The presence of -OH groups in the compound, His41, a catalytic dyad in Mpro, number of and the distance of hydrogen bond interactions with SARS-CoV-2 targets was accountable for the high binding attractions. The modified drug structures possess better binding efficacy towards at least three targets compared to their parent compounds. Further, molecular dynamic studies can be suggested to find the ligand-protein complex stability. The present study outcome reveals that the designed coumarins can be synthesised and examined as a potent inhibitory drug of SARS-CoV-2.
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