Synthesis, and molecular docking studies of novel 1,2,3-triazoles-linked pyrazole carboxamides as significant anti-microbial and anti-cancer agents

• A series of substituted novel 1,2,3-triazoles-linked pyrazole carboxamide were synthesized and characterized. • Compound 7a showed the most potent effect against MCF7 cells, and compound 5b exhibited the highest cytotoxicity against OVCAR3 cells. • Compound 7c displayed the highest inhibitory effect on P. aeruginosa and C. albicans , and compound 7e demonstrated antibacterial activity against E. coli . • New compounds were designed using efficient QSAR model and molecular docking technique. This paper presents the design, synthesis, and evaluation of a series of novel 1,2,3-triazole-pyrazole hybrids. These compounds were specifically developed to assess their cytotoxic activities against various microorganisms and cancer cell lines, namely MCF7 and OVCAR3. The results of the in vitro testing revealed that several compounds exhibited significant inhibitory effects on both microorganisms and cancer cells. Notably, compound 7e demonstrated exceptional antibacterial activity against E. coli , with an effective concentration range of 0.778 ± 0.009 µM. Additionally; compound 7c displayed the highest inhibitory effect on P. aeruginosa and C. albicans , with an effective concentration of 0.743 ± 0.005 µM. In terms of cytotoxicity, compound 7a showed the most potent effect against MCF7 cells, with an IC50 value of 0.304 ± 0.006 µM. Furthermore, compound 5b exhibited the highest cytotoxicity against OVCAR3 cells, with a concentration of 0.233 ± 0.001 µM. These findings indicate the potential of the synthesized 1,2,3-triazole-pyrazole hybrids as promising candidates for further investigation as antimicrobial and anticancer agents. Molecular docking was employed to explore the binding mode between the synthesized and developed compounds and their respective targets. The active site of the receptor displayed diverse hydrophilic and hydrophobic interactions, underscoring the significant potential of the synthesized chemical compounds. To ensure further validation, an analysis of absorption, distribution, metabolism, excretion, and toxicity (ADMET) was conducted on the synthesized pyrazole carboxamide derivatives. The outcomes of this study strongly confirm that the proposed compounds are potent against different microorganisms.