Synthesis, biological evaluation and molecular docking study of pyrimidine based thiazolidinone derivatives as potential anti-urease and anti-cancer agents

Hybrid analogs containing molecules are always the choice of different synthetic researcher due to their diverse biological applications and significantly more efficient. Heterocyclic being a good inhibitors against varied disease are most commonly used in drug designing and devel-opment. The current study also addressed the synthesis of pyrimidine-based thiazolidinone deriva-tives (1-13) using stepwise processes and their structure was confirmed using various characterization techniques such as 1HNMR, 13CNMR, and HREI-MS. Furthermore, the biolog-ical significances of the synthesized scaffolds were also explored and proved to be as anti-urease and anti-cancer moieties. Their inhibitory potentials were determined using the minimum inhibitory concentration (MIC) in the presence of their standard drugs, Thiourea (IC50 = 8.20 & PLUSMN; 0.20 mM) and Tetrandrineb (IC50 = 12.30 & PLUSMN; 0.10 & mu;M) respectively. Structure activity relationship (SAR) was established for all the synthesized scaffolds and compared their inhibitory potentials in which scaf-folds 3 (IC50 = 2.30 & PLUSMN; 0.30 and 3.20 & PLUSMN; 0.50 & mu;M), 6 (IC50 = 3.10 & PLUSMN; 0.20 and 6.20 & PLUSMN; 0.10 & mu;M), 7 (IC50 = 3.20 & PLUSMN; 0.20 and 3.80 & PLUSMN; 0.30 & mu;M) and 10 (IC50 = 4.20 & PLUSMN; 0.20 and 5.10 & PLUSMN; 0.30 & mu;M) exhib-ited the most influential activity. These compounds were subsequently examined using molecular docking experiments, which evaluate the binding interaction of ligands with enzyme active sites.& COPY; 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

Hybrid analogs containing molecules are favored by synthetic researchers due to their diverse biological applications and higher efficiency. The synthesis of pyrimidine-based thiazolidinone derivatives was achieved using stepwise processes and their structure was confirmed using various characterization techniques. These derivatives were found to exhibit anti-urease and anti-cancer properties, and their inhibitory potentials were evaluated using minimum inhibitory concentration assays. The most active compounds were further examined using molecular docking experiments to assess their binding interactions with enzyme active sites.