Evidence map›Paper›PMID 37442832›Full record

ArticleJournal of molecular modeling2023

Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.

Jamelah S Al-Otaibi, Y Sheena Mary, Y Shyma Mary, Renjith Thomas

Erratum issuedAbstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
1.2field-weighted citation impact, top 24% of its field
1 · What the graph read from it

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.

2 · The registry

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.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed, 8 citations in OpenAlex.

  1. Article
4 · The record

Corrections and comments

5 · Who and what money

Authors and funding

4 authors at 2 institutions in 2 countries.

Jamelah S Al-OtaibiDepartment of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia. jamelah2019@rediffmail.com.
Y Sheena MaryThushara, Neethinagar-64, Kollam, Kerala, India.
Y Shyma MaryThushara, Neethinagar-64, Kollam, Kerala, India.
Renjith ThomasDepartment of Chemistry, St. Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India.
Mahatma Gandhi University · INPrincess Nourah bint Abdulrahman University · SA

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextTheoretical investigation of indole (IND) and its binary combination with dichloromethane (DC) in various solvents were computed to track the impact of molecular interactions on spectral characteristics. When transitioning from plain drug to complexes, different modes of IND display a substantial shift in peak location. The 3561.26 cm

methodsDFT studies have been employed to study the interaction between indole and dichloromethane. CAM-B3LYP/6-311++G(d)(6D,7F) level of theory was employed using Gaussian 16 W suite. Quantum topological descriptors were discussed using quantum theory of atoms in molecules (QTAIM) with the help of Multiwfn software. Reduced density gradient (RDG) plot describes the nature of the interaction, while average local ionization energy (ALIE) explained the variation in local ionization energy of the molecular surface before and after complexation.

Indexed as

Methylene ChlorideMolecular Dynamics SimulationDensity Functional TheoryHydrogen BondingQuantum TheorySolventsMethylene ChlorideSolventsBinding energyDFTHydrogen bondingIndoleMD simulations

Identifiers

PMID37442832
OpenAlexW4384129526

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

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.