ArticleChemMedChem2022
Synthesis of Dihydrobenzofuro[3,2-b]chromenes as Potential 3CLpro Inhibitors of SARS-CoV-2: A Molecular Docking and Molecular Dynamics Study.
Article in ChemMedChem, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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13 citing papers in PubMed.
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- A Facile Synthesis of 3-Substituted Coumarins and Investigation of Their 3CLpro Inhibition Activity Against SARS-CoV-2.ChemistryOpen · 2025Article
- An in silico approach to identify novel and potential Akt1 (protein kinase B-alpha) inhibitors as anticancer drugs.Molecular diversity · 2025Article
- Design, Synthesis and Biological Exploration of NovelInternational journal of molecular sciences · 2024Article
- Ab initio modeling of human IRS1 protein to find novel target to dock with drug MH to mitigate T2DM diabetes by insulin signaling.3 Biotech · 2024Article
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- A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds.Drug design, development and therapy · 2024Review
- Molecular Modelling Study and Antibacterial Evaluation of Diphenylmethane Derivatives as Potential FabI Inhibitors.Molecules (Basel, Switzerland) · 2023Article
- Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach.Journal of molecular modeling · 2023Article
- Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: AnACS omega · 2023Article
- Bioinformatics, Computational Informatics, and Modeling Approaches to the Design of mRNA COVID-19 Vaccine Candidates.Computation (Basel, Switzerland) · 2022Article
- Synthesis of Dihydrobenzofuro[3,2-b]chromenes as Potential 3CLpro Inhibitors of SARS-CoV-2: A Molecular Docking and Molecular Dynamics Study.ChemMedChem · 2022Article
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9 authors.
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Abstract
The recent emergence of pandemic of coronavirus (COVID-19) caused by SARS-CoV-2 has raised significant global health concerns. More importantly, there is no specific therapeutics currently available to combat against this deadly infection. The enzyme 3-chymotrypsin-like cysteine protease (3CLpro) is known to be essential for viral life cycle as it controls the coronavirus replication. 3CLpro could be a potential drug target as established before in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and Middle East respiratory syndrome coronavirus (MERS-CoV). In the current study, we wanted to explore the potential of fused flavonoids as 3CLpro inhibitors. Fused flavonoids (5a,10a-dihydro-11H-benzofuro[3,2-b]chromene) are unexplored for their potential bioactivities due to their low natural occurrences. Their synthetic congeners are also rare due to unavailability of general synthetic methodology. Here we designed a simple strategy to synthesize 5a,10a-dihydro-11H-benzofuro[3,2-b]chromene skeleton and it's four novel derivatives. Our structural bioinformatics study clearly shows excellent potential of the synthesized compounds in comparison to experimentally validated inhibitor N3. Moreover, in-silico ADMET study displays excellent druggability and extremely low level of toxicity of the synthesized molecules. Further, for better understanding, the molecular dynamic approach was implemented to study the change in dynamicity after the compounds bind to the protein. A detailed investigation through clustering analysis and distance calculation gave us sound comprehensive data about their molecular interaction. In summary, we anticipate that the currently synthesized molecules could not only be a potential set of inhibitors against 3CLpro but also the insights acquired from the current study would be instrumental in further developing novel natural flavonoid based anti-COVID therapeutic spectrums.
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