Evidence map›Paper›PMID 29845582›Full record

ArticleFrontiers of medicine2019

In silico design of novel proton-pump inhibitors with reduced adverse effects.

Xiaoyi Li, Hong Kang, Wensheng Liu, Sarita Singhal, Na Jiao, Yong Wang, Lixin Zhu, Ruixin Zhu

Abstract read
PubMed Publisher
In one paragraph

Article in Frontiers of medicine, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. Review
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

8 authors.

Xiaoyi LiDepartment of Gastroenterology, Shanghai East Hospital, School of Life Sciences and Technology, Tongji University, Shanghai, 200092, China.
Hong KangSchool of Biomedical Informatics, The University of Texas Health Science Center at Houston, 7000 Fannin St, Houston, TX, 77030, USA.
Wensheng LiuDigestive Diseases and Nutrition Center, Department of Pediatrics, The State University of New York at Buffalo, Buffalo, NY, 14260, USA.
Sarita SinghalDigestive Diseases and Nutrition Center, Department of Pediatrics, The State University of New York at Buffalo, Buffalo, NY, 14260, USA.
Na JiaoDepartment of Gastroenterology, Shanghai East Hospital, School of Life Sciences and Technology, Tongji University, Shanghai, 200092, China.
Yong WangBasic Medical College, Beijing University of Chinese Medicine, Beijing, 100029, China.
Lixin ZhuDigestive Diseases and Nutrition Center, Department of Pediatrics, The State University of New York at Buffalo, Buffalo, NY, 14260, USA. lixinzhu@buffalo.edu.
Ruixin ZhuDepartment of Gastroenterology, Shanghai East Hospital, School of Life Sciences and Technology, Tongji University, Shanghai, 200092, China. rxzhu@tongji.edu.cn.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The development of new proton-pump inhibitors (PPIs) with less adverse effects by lowering the pKa values of nitrogen atoms in pyrimidine rings has been previously suggested by our group. In this work, we proposed that new PPIs should have the following features: (1) number of ring II = number of ring I + 1; (2) preferably five, six, or seven-membered heteroatomic ring for stability; and (3) 1 < pKa1 < 4. Six molecular scaffolds based on the aforementioned criteria were constructed, and R groups were extracted from compounds in extensive data sources. A virtual molecule dataset was established, and the pKa values of specific atoms on the molecules in the dataset were calculated to select the molecules with required pKa values. Drug-likeness screening was further conducted to obtain the candidates that significantly reduced the adverse effects of long-term PPI use. This study provided insights and tools for designing targeted molecules in silico that are suitable for practical applications.

Indexed as

Computer SimulationDrug DesignHumansProton Pump InhibitorsToxicological PhenomenaProton Pump Inhibitorsadverse effectpharmacological mechanismpKa calculationproton-pump inhibitortoxicological mechanism

Identifiers

PMID29845582

What OpenQuestion holds

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Registered trials

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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.