Rizwan, KomalZubair, MuhammadRasool, NasirMahmood, TariqAyub, KhurshidAlitheen, Noorjahan BanuAziz, Muhammad Nazirul MubinAkhtar, Muhammad NadeemNasim, Faiz ul HassanBukhary, Snober MonaAhmad, Viqar UddinRani, Mubeen2025-03-272025-03-27Scopus:85046469791https://dspace-test.anu.edu.au/handle/1885/733742347Thiophene derivatives have shown versatile pharmacological activities. The Suzuki reaction proved a convenient method for C–C bond formations in organic molecules. In the present research work novel derivatives of 2,5-dibromo-3-methylthiophene (3a–k and 3l–p) has been synthesized, via Suzuki coupling reaction in low to moderate yields. A wide range of functional groups were well tolerated in reaction. Density functional theory investigations on all synthesized derivatives (3a–3p) were performed in order to explore the structural properties. The pharmaceutical potential of synthesized compounds was investigated through various bioassays (antioxidant, antibacterial, antiurease activities). The compounds 3l, 3g, 3j, showed excellent antioxidant activity (86.0, 82.0, 81.3%), respectively by scavenging DPPH. Synthesized compounds showed promising antibacterial activity against tested strains. 3b, 3k, 3a, 3d and 3j showed potential antiurease activity with 67.7, 64.2, 58.8, 54.7 and 52.1% inhibition at 50 µg/ml. Results indicated that synthesized molecules could be a potential source of pharmaceutical agents.[Figure not available: see fulltext.].KR, MZ, NR, FUHN, SMB, made a significant contribution to experimental lab work, analysis and drafting of the manuscript. MR, VUA contributed for analysis of data, NBA and MNA, MNMA contributed to interpretation of data. TM and KA contributed towards computational studies. All authors read and approved the final manuscript. The current study is the part of Ph.D. thesis research of Komal Rizwan. The Authors highly acknowledge Higher Education Commission (HEC), Pakistan, for providing scholarship (PIN No. 112-24510-2PS1-388) to Komal Rizwan. The authors also gratefully acknowledge the financial support by HEC (HEC Project No. 20-1465/R&D/09/5458). We are grateful to the Universiti Malaysia Pahang, Ministry of Education Malaysia FRGS (grant no. 150109). The authors declare that they have no competing interests. All the main experimental and characterization data have been presented in the form of tables and figures. All the data is presented within the article. All authors consent to publication. Not applicable. The research was funded by Higher Education Commission (HEC), Pakistan. Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.EnglishPublisher Copyright: © 2018, The Author(s).AntibacterialAntioxidantDensity functional theoryPalladiumThiophene2018-12-0110.1186/s13065-018-0404-7http://www.scopus.com/inward/record.url?scp=85046469791&partnerID=8YFLogxK