ArticleHeliyon2021
QSAR, molecular docking and ADMET properties in silico studies of novel 4,5,6,7-tetrahydrobenzo[D]-thiazol-2-Yl derivatives derived from dimedone as potent anti-tumor agents through inhibition of C-Met receptor tyrosine kinase.
Article in Heliyon, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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.
The trial behind it
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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
37 citing papers in PubMed, 118 citations in OpenAlex.
- Phytochemical Investigation ofPlants (Basel, Switzerland) · 2026Article
- New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS).Chemical research in toxicology · 2026Article
- Exploring Hydroxytyrosol as a Promising Virucidal Agent: In Silico and In Vitro Insights into Enveloped Viruses.Current issues in molecular biology · 2026Article
- Integrated QSAR, Molecular Docking, ADMET Profiling, and Antioxidant Evaluation of Substituted Chromone and Aryloxyalkanoic Acid Derivatives as Potential CysLTPharmaceuticals (Basel, Switzerland) · 2026Article
- Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction.Digital discovery · 2026Article
- Enhancing cancer drug discovery: QSAR modeling with machine learning and chemical representations.PloS one · 2026Article
- In Silico Identification of Lepiotaprocerin C as a Promising PIM-1 Kinase Inhibitor: An Integrated Docking, Molecular Dynamics, MM/PBSA, QSAR, and ADMET Study.Bioinformatics and biology insights · 2026Article
- Computational Study of Enzyme Inhibition.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Drug Design and Delivery for Intracellular Bacteria: Emerging Paradigms.Drug development research · 2025Review
- Identification of Datura metel phytochemicals as potential EGFR inhibitors in lung cancer.Scientific reports · 2025Article
- Unveiling the potential biochemical effects of selected heterocyclic compounds as human Type-A γ-aminobutyric acid (GABA A) Modulator: AnBiotechnology reports (Amsterdam, Netherlands) · 2025Article
- Advancements in toxicological risk assessment: integrating Ferguson's principle, computational models, and drug safety guidelines, a comprehensive framework for improving risk assessment and resource management in toxicology.Toxicology research · 2025Article
- Investigating the potent TOPO IIα inhibitors in breast cancer through the study of computational drug discovery research approaches.Molecular diversity · 2025Article
- Enhancing ERα-targeted compound efficacy in breast cancer threapy with ExplainableAI and GeneticAlgorithm.PloS one · 2025Article
- Pharmacokinetics and Toxicity Overview of Active Compounds Berberine, Palmatine, and Jatrorrhizine FromJournal of toxicology · 2025Article
- Design, Structure-Activity Relationships, and Computational Modeling Studies of a Series of α-Helix Biased, Ultra-Short Glucagon-like Peptide-1 Receptor Agonists.Molecules (Basel, Switzerland) · 2024Article
- Insights into the pharmaceutical properties and in silico study of novel hydrazone derivatives.Scientific reports · 2024Article
- Article
- In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I.Molecules (Basel, Switzerland) · 2024Article
- Arnicolide D: a multi-targeted anticancer sesquiterpene lactone-preclinical efficacy and mechanistic insights.Naunyn-Schmiedeberg's archives of pharmacology · 2024Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A quantitative structure-activity relationship (QSAR) study is performed on 48 novel 4,5,6,7-tetrahydrobenzo[D]-thiazol-2 derivatives as anticancer agents capable of inhibiting c-Met receptor tyrosine kinase. The present study is conducted using multiple linear regression, multiple nonlinear regression and artificial neural networks. Three QSAR models are developed after partitioning the database into two sets (training and test) via the k-means method. The obtained values of the correlation coefficients by the three developed QSAR models are 0.90, 0.91 and 0.92, respectively. The resulting models are validated by using the external validation, leave-one-out cross-validation, Y-randomization test, and applicability domain methods. Moreover, we evaluated the drug-likeness properties of seven selected molecules based on their observed high activity to inhibit the c-Met receptor. The results of the evaluation showed that three of the seven compounds present drug-like characteristics. In order to identify the important active sites for the inhibition of the c-Met receptor responsible for the development of cancer cell lines, the crystallized form of the Crizotinib-c-Met complex (PDB code: 2WGJ) is used. These sites are used as references in the molecular docking test of the three selected molecules to identify the most suitable molecule for use as a new c-Met inhibitor. A comparative study is conducted based on the evaluation of the predicted properties of ADMET
Indexed as
Identifiers
What OpenQuestion holds
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.