ArticleMolecules (Basel, Switzerland)2018
Novel Transforming Growth Factor-Beta Receptor 1 Antagonists through a Pharmacophore-Based Virtual Screening Approach.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed.
- A pharmacophore-guided deep learning approach for bioactive molecular generation.Nature communications · 2023Article
- Structure-Guide Design and Optimization of Potential Druglikeness Inhibitors for TGFβRI with the Pyrrolopyrimidine Scaffold.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Discovery of the EL-0052 as a potential anesthetic drug.Computational and structural biotechnology journal · 2021Article
- Docking-based virtual screening of TβR1 inhibitors: evaluation of pose prediction and scoring functions.BMC chemistry · 2020Article
- Synthesis, Characterization, and Biological Evaluation of Novel 7-Oxo-7Molecules (Basel, Switzerland) · 2020Article
- Discovery of New Inhibitors of Transforming Growth Factor-Beta Type 1 Receptor by Utilizing Docking and Structure-Activity Relationship Analysis.International journal of molecular sciences · 2019Article
- Computational Simulations Identified Two Candidate Inhibitors of Cdk5/p25 to Abrogate Tau-associated Neurological Disorders.Computational and structural biotechnology journal · 2019Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
As new drugs for the treatment of malignant tumors, transforming growth factor-beta receptor 1 (TGFβR1) antagonists have attracted wide attention. Based on the crystal structure of TGFβR1-BMS22 complex, the pharmacophore model A02 with two hydrogen bond acceptors (HBAs) and four hydrophobic (HYD) properties was constructed. From the common features of active ligands reported in the literature, pharmacophore model B10 was also generated, which has two aromatic ring centers (RAs) and two HYD properties. The two models have high sensitivity and specificity to the training set, and they are highly consistent in spatial structure. Combining the two pharmacophore models, two novel skeleton structures with potential activity were selected by virtual screening from the DruglikeDiverse, MiniMaybridge, and ZINC Drug-Like databases. Four compounds (YXY01⁻YXY04) with potential anti-TGFβR1 activity were designed based on the new skeleton structures. In combination with Lipinski's rules; absorption, distribution, metabolism, excretion, and toxicity (ADMET); and, toxicological properties predicted in the study, YXY01-03 with the novel skeleton, good drug-like properties, and potential activity were finally discovered and may have higher safety relative to BMS22, which may be valuable for further research.
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Registered trials
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.