ArticleJournal of molecular modeling2025
Hydrogen bond strength for riparins (I-III) cocrystals with carboxylic acid group coformers: ESP, QTAIM, and NBO analytical screening.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextCocrystal screening is an important stage in pharmaceutical research for improving the physical characteristics of active pharmaceutical ingredient (API). This work offers the selection of potential conformers by computational tools rather than expensive experimental methods. The cocrystal screening results provide the vital information about the stability of the interaction between coformer and API. In this study, the screening of cocrystals of APIs riparin (I-III) has been performed with the six coformers that contain a carboxylic group, such as maleic acid, malonic acid, oxalic acid, salicylic acid, benzoic acid and succinic acid. The pairing energy for the intermolecular hydrogen bonding interaction O-H…O is found to be significant as compared to the N-H…O interaction from the electrostatic potential surface analysis. As recommended by the ESP analysis, the cocrystal of riparins (I-III) is created with the selected coformers via intermolecular hydrogen bonding O-H…O. The interaction energy is derived from the ground state energy of the optimized geometry, and the strength of the hydrogen bond interaction is also evaluated. The riparin (I-III) maleic acid cocrystals have higher interaction energy and exhibit the strongest hydrogen bond as compared to other cocrystals. The riparin III-maleic acid cocrystal shows enhanced chemical reactivity due to the lowest energy gap of the frontier molecular orbitals.
methodThe coformers, active pharmaceutical ingredients (APIs), and cocrystals were optimized by employing density functional theory in the Gaussian 16 software package. We have utilized the B3LYP exchange and correlation functional along with the 6-311 + + G(d,p) basis set. The interaction's pairing energy was evaluated by taking the product of the hydrogen bond donor (
Indexed as
Identifiers
41335250What 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.