Design, synthesis, molecular docking and dynamic studies of novel thienopyrimidine analogs linked to 1,2,3-triazole-bearing acetamide derivatives as anti-oxidant agents

•Novel thienopyrimidine linked to 1,2,3-triazole-bearing acetamide molecular hybrids were reported.•Its structure elucidation was established via different spectroscopic techniques.•Synthesized compounds were screened anti-oxidant activity (in vitro) against DPPH, NO, and H2O2 protocols.•Compound 8i and 8d showed the high potency inhibitory activity in NO method.•Binding interaction was also validated with molecular docking studies. A series of new thienopyrimidine linked 1,2,3-triazole-bearing acetamide moieties were designed, and developed via multistage synthesis for their antioxidant activity. All newly prepared molecules were characterized and confirmed by 1HNMR, 13CNMR, and HR-MS analysis. The in vitro antioxidant activity was screened using DPPH, NO, and H2O2 antioxidant protocols using ascorbic acid as standard. Among these, compound (8i) exhibited the most potent antioxidant activity (IC50 = 30.16 ± 0.31 µg/mL), and compound (8d) (IC50 = 29.13 ± 0.11 µg/mL) showed potent activity in NO protocol particularly. The hybrid compounds 8 h, 8c, and 8a also exhibited good antioxidant inhibition compared with reference. Molecular docking studies were performed for all the molecules, and based on the Vina score, 8i was further considered for molecular dynamics simulations. The investigation included a look at protein stability, APO-protein dynamics, and interactions. Using Molecular Dynamics (MD) simulations with Desmond Maestro version 11.3 for this inquiry, a potential lead molecule was found.