ArticleVirus research2020
Scaffold morphing of arbidol (umifenovir) in search of multi-targeting therapy halting the interaction of SARS-CoV-2 with ACE2 and other proteases involved in COVID-19.
Article in Virus research, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed, 46 citations in OpenAlex.
- Review
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- 2,4-Dihydroxycinnamic acid as spike ACE2 inhibitor and apigenin as RdRp inhibitor in Nimbamritadi Panchatiktam Kashayam against COVID-19: an in silico and in vitro approach.Molecular diversity · 2023Article
- Indole-Based Compounds as Potential Drug Candidates for SARS-CoV-2.Molecules (Basel, Switzerland) · 2023Review
- Scaffold Morphing and In Silico Design of Potential BACE-1 (β-Secretase) Inhibitors: A Hope for a Newer Dawn in Anti-Alzheimer Therapeutics.Molecules (Basel, Switzerland) · 2023Article
- Infection routes, invasion mechanisms, and drug inhibition pathways of human coronaviruses on the nervous system.Frontiers in neuroscience · 2023Review
- A comprehensive review on pharmacologic agents, immunotherapies and supportive therapeutics for COVID-19.Narra J · 2022Review
- Kinetics of Drug Molecule Interactions with a Newly Developed Nano-Gold-Modified Spike Protein Electrochemical Receptor Sensor.Biosensors · 2022Article
- A multi-targeted approach to identify potential flavonoids against three targets in the SARS-CoV-2 life cycle.Computers in biology and medicine · 2022Article
- The mechanism underlying extrapulmonary complications of the coronavirus disease 2019 and its therapeutic implication.Signal transduction and targeted therapy · 2022Review
- Molecular Modeling Targeting Transmembrane Serine Protease 2 (TMPRSS2) as an Alternative Drug Target Against Coronaviruses.Current drug targets · 2022Review
- A hydrated 2,3-diaminophenazinium chloride as a promising building block against SARS-CoV-2.Scientific reports · 2021Article
- Identification of MBiocatalysis and agricultural biotechnology · 2021Article
- Metal-Promoted Heterocyclization: A Heterosynthetic Approach to Face a Pandemic Crisis.Molecules (Basel, Switzerland) · 2021Review
- Host Diversity and Potential Transmission Pathways of SARS-CoV-2 at the Human-Animal Interface.Pathogens (Basel, Switzerland) · 2021Review
- Synergistic and Antagonistic Drug Combinations against SARS-CoV-2.Molecular therapy : the journal of the American Society of Gene Therapy · 2021Article
- The SARS-Cov-2 Proliferation Blocked by a Novel and Potent Main Protease Inhibitor via Computer-aided Drug Design.Iranian journal of pharmaceutical research : IJPR · 2021Article
- Resources and computational strategies to advance small molecule SARS-CoV-2 discovery: Lessons from the pandemic and preparing for future health crises.Computational and structural biotechnology journal · 2021Review
- In-silico drug repurposing study: Amprenavir, enalaprilat, and plerixafor, potential drugs for destabilizing the SARS-CoV-2 S-protein-angiotensin-converting enzyme 2 complex.Results in chemistry · 2021Article
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The rapid emergence of novel coronavirus, SARS-coronavirus 2 (SARS-CoV-2), originated from Wuhan, China, imposed a global health emergency. Angiotensin-converting enzyme 2 (ACE2) receptor serves as an entry point for this deadly virus while the proteases like furin, transmembrane protease serine 2 (TMPRSS2) and 3 chymotrypsin-like protease (3CLpro) are involved in the further processing and replication of SARS-CoV-2. The interaction of SP with ACE2 and these proteases results in the SARS-CoV-2 invasion and fast epidemic spread. The small molecular inhibitors are reported to limit the interaction of SP with ACE2 and other proteases. Arbidol, a membrane fusion inhibitor approved for influenza virus is currently undergoing clinical trials against COVID-19. In this context, we report some analogues of arbidol designed by scaffold morphing and structure-based designing approaches with a superior therapeutic profile. The representative compounds A_BR4, A_BR9, A_BR18, A_BR22 and A_BR28 restricted the interaction of SARS-CoV-2 SP with ACE2 and host proteases furin and TMPRSS2. For 3CLPro, Compounds A_BR5, A_BR6, A_BR9 and A_BR18 exhibited high binding affinity, docking score and key residue interactions. Overall, A_BR18 and A_BR28 demonstrated multi-targeting potential against all the targets. Among these top-scoring molecules A_BR9, A_BR18, A_BR22 and A_BR28 were predicted to confer favorable ADME properties.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.