ArticleMolecules (Basel, Switzerland)2020
New Application of 1,2,4-Triazole Derivatives as Antitubercular Agents. Structure, In Vitro Screening and Docking Studies.
Article in Molecules (Basel, Switzerland), 2020. 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, 59 citations in OpenAlex.
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- Synthesis, DFT study, in silico ADMET evaluation, molecular docking, and QSAR analysis of new anti-tuberculosis drugs derived from 2-hydroxybenzohydrazide derivatives.Molecular diversity · 2025Article
- Synthesis of 1,2,4-Triazole-3-Thiol Derivatives from Thiosemicarbazides and Carboxylic Acids Using Polyphosphate Ester.Molecules (Basel, Switzerland) · 2025Article
- Recent advances in microwave-assisted synthesis of triazoles and their derivatives: a green approach toward sustainable development methods.RSC advances · 2025Review
- Development ofMini reviews in medicinal chemistry · 2025Review
- Synthesis of enantiomerically enriched β-substituted analogs of (S)-α-alanine containing 1-phenyl-1H-1,2,3-triazole groups.Amino acids · 2024Article
- Crystal structure and Hirshfeld-surface analysis of di-aqua-bis-(5-methyl-1Acta crystallographica. Section E, Crystallographic communications · 2024Article
- Novel synthesized triazole derivatives as effective corrosion inhibitors for carbon steel in 1M HCl solution: experimental and computational studies.Scientific reports · 2023Article
- Novel 2-alkythio-4-chloro-International journal of molecular sciences · 2023Article
- The Synthesis of Triazolium Salts as Antifungal Agents: A Biological and In Silico Evaluation.Antibiotics (Basel, Switzerland) · 2022Article
- Novel Hybrid 1,2,4- and 1,2,3-Triazoles Targeting Mycobacterium Tuberculosis Enoyl Acyl Carrier Protein Reductase (InhA): Design, Synthesis, and Molecular Docking.International journal of molecular sciences · 2022Article
- Solvatochromic Study of Two Carbanion Monosubstituted 4-Tolyl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures.Molecules (Basel, Switzerland) · 2021Article
- Synthesis, 3D-QSAR and Molecular Docking Study of Nopol-Based 1,2,4-Triazole-Thioether Compounds as Potential Antifungal Agents.Frontiers in chemistry · 2021Article
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A series of 1,2,4-triazole derivatives were synthesized and assigned as potential anti-tuberculosis substances. The molecular and crystal structures for the model compounds C1, C12, and C13 were determined using X-ray analysis. The X-ray investigation confirmed the synthesis pathway and the assumed molecular structures for analyzed 1,2,4-triazol-5-thione derivatives. The conformational preferences resulting from rotational degrees of freedom of the 1,2,4-triazole ring substituents were characterized. The lipophilicity (logP) and electronic parameters as the energy of frontier orbitals, dipole moments, NBO net charge distribution on the atoms, and electrostatic potential distribution for all structures were calculated at AM1 and DFT/B3LYP/6-311++G(d,p) level. The in vitro test was done against
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