ArticleBiomedical reports2018
Computer-aided design of temozolomide derivatives based on alkylglycerone phosphate synthase structure with isothiocyanate and their pharmacokinetic/toxicity prediction and anti-tumor activity
Article in Biomedical reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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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
17 citing papers in PubMed, 17 citations in OpenAlex.
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- Exploring the role of adenosine deaminase in esophageal cancer and its potential for traditional Chinese medicine intervention.Frontiers in molecular biosciences · 2026Article
- Systems toxicology integration uncovers trophoblast apoptosis as a pivotal mechanism underlying PFAS-related recurrent miscarriage.Frontiers in cell and developmental biology · 2026Article
- LLMs build inconsistent knowledge graphs from one immune-checkpoint corpus: a five-axis benchmark and consensus precision-coverage protocol.Frontiers in immunology · 2026Article
- STAT1 and mScientific reports · 2025Article
- PRDM1 promotes the stemness of gastric cancer cells by enhancing the transactivation of Myc.Translational oncology · 2025Article
- Preparation and biomedical application of light-responsive hydrogels based on natural products.Frontiers in pharmacology · 2025Review
- Clinical application prospects of traditional Chinese medicine as adjuvant therapy for metabolic reprogramming in colorectal cancer.Frontiers in immunology · 2025Review
- Mechanism of action and therapeutic value of anoctamin-1 in gastrointestinal cancers.Frontiers in immunology · 2025Review
- Article
- Role of Tissue Hydraulic Permeability in Convection-Enhanced Delivery of Nanoparticle-Encapsulated Chemotherapy Drugs to Brain Tumour.Pharmaceutical research · 2022Article
- Glioma-Targeted Therapeutics: Computer-Aided Drug Design Prospective.The protein journal · 2021Review
- Small Molecules of Marine Origin as Potential Anti-Glioma Agents.Molecules (Basel, Switzerland) · 2021Review
- Advances in Research of Adult Gliomas.International journal of molecular sciences · 2021Review
- Carboxamide derivatives induce apoptosis in the U251 glioma cell line.Oncology letters · 2019Article
- Computer-aided drug design and inhibitive effect of a novel nitrogenous heterocyclic compound and its mechanism on glioma U251 cells and breast cancer MCF-7 cells.Drug design, development and therapy · 2018Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Despite the development of temozolomide (TMZ), a novel type of glioma therapeutic drug, malignant glioma remains to cause severe damage to human health. The present study aimed to utilize the molecular biological differences between tumor and normal cells to design TMZ derivatives with improved selectivity and targeting using computer-aided drug design (CADD). Taking alkylglycerone phosphate synthase (AGPS) as a target, a 3D structure-activity relationship model was built using CADD technology; molecular docking of isothiocyanate (ITC) and TMZ compounds was conducted; ITC-TMZ derivatives were designed; and predictions on the absorption, distribution, metabolism and excretion (ADME) processes and toxicity of the ITC-TMZ derivatives were established in order to obtain improved understanding of the structure-activity relationship of the candidate compounds. Using these techniques, it was identified that the docking scores of the structural derivatives S1-9 were higher than that of TMZ. Additionally, S3, -6, -7, -8, -9 and -10 exhibited enhanced ADME and similar toxicity to that of TMZ. The half maximal inhibitory concentrations of the CADD derivatives were also assessed in the glioma U87MG and U251 cell lines, and the activities of S1, -3, -8 and -10 were determined to be greater than that of TMZ, suggesting their potential as anti-cancer drugs with adequate AGPS targeting, ADME/toxicity and anti-tumor activity.
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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.