Rational Design and Synthesis of 1,2,3-Triazole Incorporated Oxazolo[5,4-<i>d</i>] Pyrimidine Derivatives: <i>In-Vitro</i> Cytotoxicity and <i>In-Silico</i> Molecular Docking Simulations

A new series of 1,2,3-Triazole incorporated oxazolo[5,4-<i>d</i>]pyrimidine derivatives <b>24a-j</b> were designed, synthesized and evaluated for their anticancer activity against MCF-7, A549, Colo-205, &amp; A2780 cell lines by using MTT reduction protocol with Etoposide as positive control. Among the screened derivatives, the compound <b>24a</b> showed potent anticancer activities against MCF-7, and A549 cell lines with IC₅₀ values of 0.11 ± 0.086 and 0.13 ± 0.094 µM, whereas another compound <b>24h</b> also showed potent anticancer activities against MCF-7, and A549 cell lines with IC₅₀ values of 0.18 ± 0.071 and 0.33 ± 0.067 µM. These activities are more potent than standard drug, Etoposide activities. Hence, these two derivatives are allowed for further investigations in cancer chemotherapy. This anticancer data also supported by the docking score of both the potent derivatives, <b>24a</b> and <b>24h</b>. The compounds <b>24a</b> and <b>24h</b> showed molecular interactions with human topoisomerase IIβ protein and having binding energies are −5.7 and −5.8 kcal/mole, respectively.