2. Academic Validation
  3. Pharmacological evaluation as analgesic and anti-inflammatory and molecular docking of newly synthesized nitrogen heterocyclic derivatives

Pharmacological evaluation as analgesic and anti-inflammatory and molecular docking of newly synthesized nitrogen heterocyclic derivatives

  • Sci Rep. 2025 Dec 20;15(1):44309. doi: 10.1038/s41598-025-31238-0.
Amina A Abd El-Gwaad 1,  Ahmed A El-Rashedy 2 3,  Ahmed A Fayed 4,  Hemat S Khalaf 5
Affiliations

Affiliations

  • 1 Therapeutic Chemistry Department,Pharmaceutical and Drug Industries Research Institute, National Research Centre, Cairo, Egypt.
  • 2 Natural and Microbial Products Department National Research Centre, Pharmaceutical and Drug stries Research Institute, 33 El Buhouth Street, P.O. Box 12622, Cairo, Egypt.
  • 3 Department Organic and Medicinal Chemistry, Faculty of Pharmacy, University of Sadat City, Menoufia, 32897, Egypt.
  • 4 Photochemistry Department, Chemical Industries Research Institute, National Research Centre, 33 El Buhouth Street, P.O. Box 12622, Cairo, Egypt.
  • 5 Photochemistry Department, Chemical Industries Research Institute, National Research Centre, 33 El Buhouth Street, P.O. Box 12622, Cairo, Egypt. [email protected].
PMID: 41422127 DOI: 10.1038/s41598-025-31238-0
Abstract

A new class of poly-fused pyrazolo, pyrano, and pyrimidino derivatives 2a, b-9a, b were synthesized in this study, and their biological properties as analgesics and anti-inflammatory agents were examined. The pharmacological activity of some synthesized substances were better than those of reference controls where, compounds 6b, 7b, 8b and 9b have strong analgesic activity in comparison while, compounds 7b, 8a and 9b have strong anti-inflammatory activity. Also, molecular docking, molecular dynamic (MD) simulations and thermodynamic calculation were studied. Detailed synthesis, pharmacological activity, spectroscopic analysis and molecular docking were provided.

Keywords

Analgesic; Anti-inflammatory activities; Pharmacological; Pyrane; Pyrazole; Pyrimidine.

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