Evidence map›Paper›PMID 35579707›Full record

ArticleJournal of molecular modeling2022

A DFT study on the structure activity relationship of the natural xanthotoxin-based pharmaceutical cocrystals.

Shaohang Yuan, Zhiguang Yang, Changjiao Shang, Danyang Yang, Yuxuan Wang, Haifei Qi, Chaofan Sun, Lingling Wang, Xiuhua Zhao

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
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

2 citing papers in PubMed.

  1. Article
  2. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

9 authors.

Shaohang YuanCollege of Chemistry, Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin, 150040, China.
Zhiguang YangCollege of Chemistry, Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin, 150040, China.
Changjiao ShangCollege of Science, Northeast Forestry University, Harbin, 150040, China.
Danyang YangCollege of Chemistry, Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin, 150040, China.
Yuxuan WangCollege of Chemistry, Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin, 150040, China.
Haifei QiCollege of Chemistry, Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin, 150040, China.
Chaofan SunCollege of Science, Northeast Forestry University, Harbin, 150040, China.
Lingling WangCollege of Chemistry, Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin, 150040, China. llwang@nefu.edu.cn.
Xiuhua ZhaoCollege of Chemistry, Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin, 150040, China. xiuhuazhao@nefu.edu.cn.

Funding

the 111 Project B20088the Fundamental Research Funds for the Central Universities of China 2572019CG03the National Training Program of Innovation and Entrepreneurship for Undergraduates 202010225140
6 · The paper itself

Abstract

In this work, the pharmaceutical cocrystals xanthotoxin-para-aminobenzoic acid (XT-PABA) and xanthotoxin-oxalic acid (XT-OA) were systematically investigated in the gas and water phases by using the quantum chemical approach. The weak intermolecular interactions have been estimated and the O1…H4 (O1…H5) intermolecular hydrogen bond (IHB) with moderate intensity and partial covalent natures was confirmed based on the computed structural parameters, topology analysis, and reduced density gradient (RDG) isosurfaces. The electrophilic and nucleophilic reactivities of different positions associated with intermolecular interactions in XT, PABA, and OA were predicted by plotting the molecular electrostatic potential (MESP) diagrams. The calculated natural bond orbital (NBO) population analysis has quantitatively unveiled the intrinsic reason for the variations in weak intermolecular interactions within XT-PABA and XT-OA cocrystals, from the gas phase to the water phase. Besides, the frontier molecular orbitals (FMOs), Fukui function, and various global reactivity descriptors were computed to measure the chemical reactivity of all the investigated molecular systems. The XT-PABA and XT-OA cocrystals explored in this work could be regarded as valuable exemplar systems to design and synthesize the high-efficiency pharmaceutical cocrystals in the experiment.

Indexed as

4-Aminobenzoic AcidMethoxsalenPharmaceutical PreparationsStructure-Activity RelationshipWater4-Aminobenzoic AcidMethoxsalenPharmaceutical PreparationsWaterDensity functional theoryGlobal reactivity descriptorsIntermolecular hydrogen bondingMolecular electrostatic potentialPharmaceutical cocrystal

Identifiers

PMID35579707

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.