ArticlePharmaceuticals (Basel, Switzerland)2022
QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia.
Article in Pharmaceuticals (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 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
27 citing papers in PubMed, 66 citations in OpenAlex.
- From Xenobiotic Exposure to Neuroinflammation: Mechanisms Linking Lipopolysaccharide Signaling to Depressive-like Behavior.Journal of xenobiotics · 2026Review
- Optimizing Antibacterial Essential Oil Blends fromFoods (Basel, Switzerland) · 2026Article
- Computational modeling for rational design of novel phenoxy tacrine derivatives targeting Alzheimer's disease.PloS one · 2026Article
- Thymol and Limonene as Potent Antimicrobials: Bridging In Vitro Efficacy and Molecular Docking Insights.International journal of microbiology · 2026Article
- Multiscale mechanistic modeling for the rational design of novel dual-target candidates against acetylcholinesterase and NADPH oxidase: an advanced computational study.Frontiers in chemistry · 2026Article
- IntegratedFrontiers in chemistry · 2026Article
- Article
- Synthesis, crystal structure, DFT calculations, in-vitro and in-silico studies of novel chromone-isoxazoline conjugates as antibacterial and anti-inflammatory agents.Scientific reports · 2025Article
- In silico design of novel pyridazine derivatives as balanced multifunctional agents against Alzheimer's disease.Scientific reports · 2025Article
- Article
- Essential Oil FromAdvances in pharmacological and pharmaceutical sciences · 2025Article
- Integrated cytomembrane proteomics identifies EpCAM/MGST1 as therapeutic targets in metastatic laryngeal carcinoma.Frontiers in genetics · 2025Article
- Article
- Design of novel pyrazole and benzofuran-based derivatives as potent acetylcholinesterase inhibitors for Alzheimer's disease management.Frontiers in chemistry · 2025Article
- Article
- Multivariate QSAR, similarity search and ADMET studies based in a set of methylamine derivatives described as dopamine transporter inhibitors.Molecular diversity · 2024Article
- A First-in-Class Pyrazole-isoxazole Enhanced Antifungal Activity of Voriconazole: Synergy Studies in an Azole-ResistantJournal of medicinal chemistry · 2024Article
- Article
- New Triazole-Isoxazole Hybrids as Antibacterial Agents: Design, Synthesis, Characterization, In Vitro, and In Silico Studies.Molecules (Basel, Switzerland) · 2024Article
- Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
12 authors at 6 institutions in 4 countries.
Funding
Abstract
Forty-four bicyclo ((aryl) methyl) benzamides, acting as glycine transporter type 1 (GlyT1) inhibitors, are developed using molecular modeling techniques. QSAR models generated by multiple linear and non-linear regressions affirm that the biological inhibitory activity against the schizophrenia disease is strongly and significantly correlated with physicochemical, geometrical and topological descriptors, in particular: Hydrogen bond donor, polarizability, surface tension, stretch and torsion energies and topological diameter. According to in silico ADMET properties, the most active ligands (L6, L9, L30, L31 and L37) are the molecules having the highest probability of penetrating the central nervous system (CNS), but the molecule 32 has the highest probability of being absorbed by the gastrointestinal tract. Molecular docking results indicate that Tyr124, Phe43, Phe325, Asp46, Phe319 and Val120 amino acids are the active sites of the dopamine transporter (DAT) membrane protein, in which the most active ligands can inhibit the glycine transporter type 1 (GlyT1). The results of molecular dynamics (MD) simulation revealed that all five inhibitors remained stable in the active sites of the DAT protein during 100 ns, demonstrating their promising role as candidate drugs for the treatment of schizophrenia.
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.