2. Academic Validation
  3. In vivo anti-inflammatory evaluation of oxadiazole derivatives bearing flurbiprofen moiety using experimental and computational approaches

In vivo anti-inflammatory evaluation of oxadiazole derivatives bearing flurbiprofen moiety using experimental and computational approaches

  • Sci Rep. 2025 Aug 9;15(1):29144. doi: 10.1038/s41598-025-13351-2.
Kosar Shaheen # 1,  Aftab Alam # 2,  Ahmed A Elhenawy 3,  Irfan Amir Khan 4,  Fayaz Ur Rahman 5,  Abid Ali 6,  Munir Ur Rehman 7,  Abdullah F AlAsmari 8,  Fawaz Alasmari 8,  Manzoor Ahmad 9,  Momin Khan 10
Affiliations

Affiliations

  • 1 Department of Chemistry, Abdul Wali Khan University, Mardan, Khyber Pakhtunkhwa, 23200, Pakistan.
  • 2 Department of Chemistry, Rawalpindi Women University, Rawalpindi, Pakistan.
  • 3 Chemistry Department, Faculty of Science, Al-Azhar University, Cairo, Egypt.
  • 4 Cardiovascular Research Group, Department of Pharmacy, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, Khyber Pakhtunkhwa, 22060, Pakistan.
  • 5 Department of Pharmacy, Abbottabad University of Science and Technology, Havelian, Khyber Pakhtunkhwa, 22500, Pakistan.
  • 6 Department of Zoology, Abdul Wali Khan University Mardan, Mardan, 23200, Pakistan.
  • 7 Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and Technology, No. 4 Linyuan Road, Harbin, 150040, People's Republic of China.
  • 8 Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia.
  • 9 Department of Chemistry, University of Malakand, P.O. Box 18800, Dir Lower, Khyber Pakhtunkhwa, Pakistan. manzoorahmad@uom.edu.pk.
  • 10 Department of Chemistry, Abdul Wali Khan University, Mardan, Khyber Pakhtunkhwa, 23200, Pakistan. mominkhan@awkum.edu.pk.
  • # Contributed equally.
PMID: 40783422 DOI: 10.1038/s41598-025-13351-2
Abstract

Improving anti-inflammatory and analgesic drugs with negligible adverse effects remains a significant challenge for long-term use. In the present study, flurbiprofen-based oxadiazole derivatives were synthesized and evaluated for their in vivo anti-inflammatory activity using the carrageenan-induced paw edema assay in mice. Amongst the tested compounds, 10, 3, and 5 exhibited remarkable anti-inflammatory activity, with edema inhibition rates of 88.33%, 66.66%, and 55.55% respectively, compared to the standard drug flurbiprofen, which showed a 90.01% reduction. Molecular docking studies confirmed stable interactions of these compounds with the COX-2 binding site, similar to those observed with the standard drug flurbiprofen. Moreover, toxicity predictions, ADME profiles, and bioactivity scores were evaluated, along with frontier molecular orbitals (HOMO and LUMO) and the molecular electrostatic potential maps (MEP), to reveal the compounds' drug-like properties and chemically reactive regions. These findings highlight the potential of these derivatives as promising candidates for further development as anti-inflammatory agents.

Keywords

In vivo anti-inflammatory; DFT and molecular dynamic simulation; Flurbiprofen; Molecular docking; Oxadiazole.

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