ArticleHeliyon2021
Vibrational spectroscopy, quantum computational and molecular docking studies on 2-chloroquinoline-3-carboxaldehyde.
Article in Heliyon, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. It has been retracted, and should not be counted. Cited by 2 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
2 citing papers in PubMed.
- In Vitro and In Silico Evaluations of the Antileishmanial Activities of New Benzimidazole-Triazole Derivatives.Veterinary sciences · 2023Article
- Quantum Computational, Spectroscopic (FT-IR, FT-Raman, NMR, and UV-Vis) Hirshfeld Surface and Molecular Docking-Dynamics Studies on 5-Hydroxymethyluracil (Monomer and Trimer).Molecules (Basel, Switzerland) · 2023Article
Corrections and comments
- Retraction · 2025-07-04Concerns/Issues about Referencing/Attributions · Investigation by Journal/Publisher · Objections by Author(s) · Unreliable Results and/or Conclusions ·
- Retracted
Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The quantum mechanical density functional theory (DFT) approach was used to analyze vibrational spectroscopy for the title compound 2-chloroquinoline-3-carboxaldehyde, and the observations were compared to experimental results. B3LYP with the 6-311++ G (d, p) basis set produces the optimized molecular structure and vibrational assignments. The charge delocalization and hyper conjugative interactions were studied using NBO analysis. Fukui functions were used to determine the chemical reactivity of the examined molecule. The linear polarizability, first order polarizability, NLO and Thermodynamic properties are calculated. Additionally, Molecular electrostatic potential (MEP) and HOMO-LUMO are reported. Multi wavefunction analysis like ELF (Electron Localization Function) and LOL (Localized Orbital Locator) are analyzed. For the headline compound, drug-likeness properties were examined. Molecular docking analysis on the examined molecule are done to understand the biological functions of the headline molecule and the minimum binding energy, hydrogen bond interactions, are analyzed.
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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.