ArticleJournal of molecular modeling2020
DFT and molecular docking studies of self-assembly of sulfone analogues and graphene.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 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
3 citing papers in PubMed.
- Evodiamine and Rutaecarpine as Potential Anticancer Compounds: A Combined Computational Study.International journal of molecular sciences · 2022Article
- DFT analysis of valproic acid adsorption onto AlJournal of molecular modeling · 2022Article
- Mechanism on redistribution synthesis of dichlorodimethylsilane by AlClJournal of molecular modeling · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Detection and qualification process related to impurities assume importance in pharmacological drug development programs, and the present article gives the structural and spectral characterization of sulfone derivatives their self-assembly with graphene sheets theoretically. The investigation of adsorption behavior of sulfone compounds can provide valuable information about its reactivity and electronic and structural properties. Three-dimensional electrostatic potential diagrams were mapped. The frontier orbital energies and energy bandgaps of the molecules were computed. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO analysis. Docking was executed to investigate binding areas of chemical compounds. Bioactivity scores show that the pharmacokinetic and pharmacological properties of the ligands are appropriate leading to be considered potential drug agents. The obtained theoretical wavenumber results of the present study were fully compatible with the experimental results.Graphical abstract.
Indexed as
Identifiers
32951176What 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.