# 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

## TL;DR

Researchers created new compounds with strong antibacterial and anti-inflammatory properties, outperforming existing drugs in some cases.

## Contribution

A novel series of N-substituted pyrazole derivatives with dual antibacterial and anti-inflammatory activity is introduced.

## Key findings

- Compounds 4c, 5c, and 12 showed superior antibacterial potency compared to Levofloxacin.
- 5c and 12 demonstrated potent anti-inflammatory activity surpassing Celecoxib with reduced ulcerogenicity.
- In-silico ADMET analysis confirmed favorable drug-like properties and low toxicity for compound 4c.

## 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.

The online version contains supplementary material available at 10.1038/s41598-026-38237-9.