ArticleChemistrySelect2021
Novel 1,2,3-Triazole Derivatives as Potential Inhibitors against Covid-19 Main Protease: Synthesis, Characterization, Molecular Docking and DFT Studies.
Article in ChemistrySelect, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- The Spectroscopic Characterization and Photophysical Properties of a Hydrated Lanthanum Ion Complex with a Triazole Ligand by Several DFT Methods.Molecules (Basel, Switzerland) · 2025Article
- Article
- Discovery of new benzothiazole-1,2,3-triazole hybrid-based hydrazone/thiosemicarbazone derivatives as potent EGFR inhibitors with cytotoxicity against cancer.RSC advances · 2025Article
- Design, Synthesis and Biological Exploration of NovelInternational journal of molecular sciences · 2024Article
- A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds.Drug design, development and therapy · 2024Review
- Nature of Luminescence and Pharmacological Activity of Sulfaguanidine.Molecules (Basel, Switzerland) · 2023Article
- DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine.Journal of molecular structure · 2023Article
- Phenylpyrazolone-1,2,3-triazole Hybrids as Potent Antiviral Agents with Promising SARS-CoV-2 Main Protease Inhibition Potential.Pharmaceuticals (Basel, Switzerland) · 2023Article
- 1,2,3-Triazole-Benzofused Molecular Conjugates as Potential Antiviral Agents against SARS-CoV-2 Virus Variants.Life (Basel, Switzerland) · 2022Article
- Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations.Computers in biology and medicine · 2022Article
- Design, Synthesis and Molecular Docking of Novel Acetophenone-1,2,3-Triazoles Containing Compounds as Potent Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Synthesis, crystal structure elucidation, DFT analysis, drug-likeness and ADMET evaluation and molecular docking studies of triazole derivatives: Binary inhibition of spike protein and ACE2 receptor protein of COVID-19.Journal of the Chinese Chemical Society. Zhongguo hua xue hui (Taipei, Taiwan) · 2022Article
- The Synthesis of Triazolium Salts as Antifungal Agents: A Biological and In Silico Evaluation.Antibiotics (Basel, Switzerland) · 2022Article
- Synthesis, Characterization and Nanoformulation of Novel Sulfonamide-1,2,3-triazole Molecular Conjugates as Potent Antiparasitic Agents.International journal of molecular sciences · 2022Article
- Triazoles and Their Derivatives: Chemistry, Synthesis, and Therapeutic Applications.Frontiers in molecular biosciences · 2022Review
- Synthesis, Identification, Computer-Aided Docking Studies, and ADMET Prediction of Novel Benzimidazo-1,2,3-triazole Based Molecules as Potential Antimicrobial Agents.Molecules (Basel, Switzerland) · 2021Article
- Halting Tumor Progression via Novel Non-Hydroxamate Triazole-Based Mannich Bases MMP-2/9 Inhibitors; Design, Microwave-Assisted Synthesis, and Biological Evaluation.International journal of molecular sciences · 2021Article
- Novel 1,2,3-Triazole Derivatives as Potential Inhibitors against Covid-19 Main Protease: Synthesis, Characterization, Molecular Docking and DFT Studies.ChemistrySelect · 2021Article
- Discovery of a Series of Theophylline Derivatives Containing 1,2,3-Triazole for Treatment of Non-Small Cell Lung Cancer.Frontiers in pharmacology · 2021Article
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The highly contagious nature of Covid-19 attracted us to this challenging area of research, mainly because the disease is spreading very fast and until now, no effective method of a safe treatment or a vaccine is developed. A library of novel 1,2,3-triazoles based 1,2,4-triazole, 1,3,4-oxadiazole and/or 1,3,4-thiadiazole scaffolds were designed and successfully synthesized. Different spectroscopic tools efficiently characterized all the newly synthesized hybrid molecules. An interesting finding is that some of the newly designed compounds revealed two isomeric forms. The ratio is affected by the size of the attached group as well as the type of the heteroatom forming the side ring attached to the central 1,2,3-triazole ring. The experimental spectroscopic data is in agreement with the DFT calculations at B3LYP 6-31G (d,p) with regard to the geometrical conformation of the prepared compounds. The DFT results revealed that the stability of one isomeric form over the other in the range of 0.057-0.161 Kcal mol
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