ArticleMolecular diversity2021
Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19).
Article in Molecular diversity, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers, 1 of them a synthesis that pooled it.
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Who cites it
16 citing papers in PubMed, 1 synthesis or guideline pooled it, 33 citations in OpenAlex.
- Pooled it
- Unveiling Pharmacological Mechanisms ofPharmaceutics · 2025Article
- Theoretical biological activities and docking studies of new derivatives of acyclovir for the treatment of coronavirus disease 2019.Journal of medicine and life · 2024Article
- GC-MS analysis, molecular docking, and apoptotic-based cytotoxic effect of Caladium lindenii Madison extracts toward the HeLa cervical cancer cell line.Scientific reports · 2024Article
- Chemical Composition of Wild Collected and Cultivated Edible Plants (Plants (Basel, Switzerland) · 2024Article
- Gene expression and anticancer evaluation of Kigelia africana (Lam.) Benth. Extracts using MDA-MB-231 and MCF-7 cell lines.PloS one · 2024Article
- The Potential Roles ofCurrent computer-aided drug design · 2024Article
- Article
- Identification of novel inhibitors from Urtica spp against TNBC targeting JAK2 receptor for breast cancer therapy.Medical oncology (Northwood, London, England) · 2023Article
- Identification of Cyanobacteria-Based Natural Inhibitors Against SARS-CoV-2 Druggable Target ACE2 Using Molecular Docking Study, ADME and Toxicity Analysis.Indian journal of clinical biochemistry : IJCB · 2023Article
- The medicinal chemistry of Urtica dioica L.: from preliminary evidence to clinical studies supporting its neuroprotective activity.Natural products and bioprospecting · 2023Review
- Urtica dioica agglutinin (UDA) as a potential candidate for inhibition of SARS-CoV-2 Omicron variants: In silico prediction and experimental validation.Phytomedicine : international journal of phytotherapy and phytopharmacology · 2023Article
- Screening S protein - ACE2 blockers from natural products: Strategies and advances in the discovery of potential inhibitors of COVID-19.European journal of medicinal chemistry · 2021Review
- Jeopardy of COVID-19: Rechecking the Perks of Phytotherapeutic Interventions.Molecules (Basel, Switzerland) · 2021Review
- Whey-Derived Peptides at the Heart of the COVID-19 Pandemic.International journal of molecular sciences · 2021Article
- SARS-CoV-2: Pathogenesis, Molecular Targets and Experimental Models.Frontiers in pharmacology · 2021Review
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
Abstract
The pandemic outbreak of coronavirus (SARS-CoV-2) is rapidly spreading across the globe, so the development of anti-SARS-CoV-2 agents is urgently needed. Angiotensin-converting enzyme 2 (ACE-2), a human receptor that facilitates entry of SARS-CoV-2, serves as a prominent target for drug discovery. In the present study, we have applied the bioinformatics approach for screening of a series of bioactive chemical compounds from Himalayan stinging nettle (Urtica dioica) as potent inhibitors of ACE-2 receptor (PDB ID: 1R4L). The molecular docking was applied to dock a set of representative compounds within the active site region of target receptor protein using 0.8 version of the PyRx virtual screen tool and analyzed by using discovery studio visualizer. Based on the highest binding affinity, 23 compounds were shortlisted as a lead molecule using molecular docking analysis. Among them, β-sitosterol was found with the highest binding affinity - 12.2 kcal/mol and stable interactions with the amino acid residues present on the active site of the ACE-2 receptor. Similarly, luteoxanthin and violaxanthin followed by rutin also displayed stronger binding efficiency. We propose these compounds as potential lead candidates for the development of target-specific therapeutic drugs against COVID-19.
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Registered trials
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