Design, synthesis, characterization, pharmacological evaluation and in silico ADMET and molecular docking and dynamics simulations of a novel series of N-substituted pyrazole from chalcone derivatives.

Hend N Hafez, Haleema Y Otaif, Basmah H Alshammari, Norah S Alhebshe, Ahmed F El-Sayed, Hebat-Allah S Abbas, Reda A Ammar

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Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0cells of the map it votes in

0citing 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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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

7 authors.

Hend N HafezPhotochemistry Department, Chemical Industries Research Institute, National Research Centre, Dokki, 12622, Giza, Egypt. dr.hendhafez@yahoo.com.

Haleema Y OtaifCollage of Science, Department of Physical Sciences, Chemistry Division, Jazan University, P.O. Box: 114, Jazan, 45142, Saudi Arabia.

Basmah H AlshammariCollage of Science, Department of Chemistry, University of Hail, P.O. Box: 2440, Hail, Saudi Arabia.

Norah S AlhebsheCollage of Science, Department of Physical Sciences, Chemistry Division, Jazan University, P.O. Box: 114, Jazan, 45142, Saudi Arabia.

Ahmed F El-SayedMicrobial Genetics Department, Biotechnology Research Institute, National Research Centre, Dokki, 12622, Giza, Egypt.

Hebat-Allah S AbbasPhotochemistry Department, Chemical Industries Research Institute, National Research Centre, Dokki, 12622, Giza, Egypt.

Reda A AmmarCollage of Science, Department of Chemistry, Al Azhar University, Cairo, 11751, Egypt.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

A novel series of N-pyrazolyl-thienopyrimidine and pyridopyrimidine hybrids was synthesized and characterized using spectroscopic methods. Compounds 4c, 5c, and 12 exhibited superior antibacterial potency compared to Levofloxacin, with molecular docking revealing strong binding to key bacterial targets (e.g., DNA gyrase, Neuraminidase). In-silico ADMET analysis confirmed favorable drug-like properties and low toxicity for 4c, supported by stable molecular dynamics interactions. Additionally, 5c and 12 demonstrated potent anti-inflammatory activity surpassing Celecoxib, with reduced ulcerogenicity. These findings introduce a promising new class of dual-action agents for antibacterial and anti-inflammatory drug development.

Indexed as

ADMET and dynamic simulationsAntibacterialAnti-inflammatoryChalconeDockingPyrazole derivativesUlcerogenic activities

Identifiers

PMID41765958

DOI10.1038/s41598-026-38237-9

PMCPMC12953870

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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.