Unveiling the potential of click synthesized 1,2,3-triazole as an anticancer agent via in vivo, molecular docking and MD simulation approaches and its aptitude as plant growth regulator on Cajanus cajan

In the standard management of invasive cervical cancer, radical surgery or radiotherapy are typically employed. As a consequence of these treatments, the possibility of childbearing is eliminated. Nonetheless, a fertility-preserving alternative, such as radical trachelectomy, has proven to be successful, given adherence to stringent selection criteria. A more conventional approach with high fertility rates and low recurrence rates to deal with cervical tumor is necessary. In this research, new 1,2,3-triazoles 5(a-c) were synthesized utilizing click chemistry approach and their structures were well characterized using NMR (¹H and ¹³C), FT-IR and mass spectrometry techniques. The efficacy of compound 5a against cervical cancer was tested, revealing a significant reduction in cell viability to 65.13 % compared to untreated control cells. Additionally, the impact of compound 5a on the germination, growth, and physiological responses of Cajanus cajan (C. cajan) was investigated, highlighting its optimal effects at a concentration of 10 mg/L. The possible attachment of the HPV 16 anti-cancer protein to compound 5a was explained using molecular docking, revealing notable outcomes with an excellent binding energy of −7.68 kcal/mol. The stability of the interaction between compound 5a and HPV 16 was further assessed through molecular dynamics simulation. The results obtained from the compound 5a's studies suggest its potential as a promising anticancer agent and a possible plant growth regulator in future applications.