Designing Potent Anti-Cancer Agents: Synthesis and Molecular Docking Studies of Thieno[2,3-<i>d</i>][1,2,4]triazolo[1,5-<i>a</i>]pyrimidine Derivatives
Eman S. M. Elsenbawy,
Zafer S. Alshehri,
Nouf A. Babteen,
Adel A.-H. Abdel-Rahman,
Mai A. El-Manawaty,
Eman S. Nossier,
Reem K. Arafa,
Nasser A. Hassan
Affiliations
Eman S. M. Elsenbawy
Department of Chemistry, Faculty of Science, Menofia University, Shbien El-Kom 32511, Egypt
Zafer S. Alshehri
Department of Medical Laboratories, College of Applied Medical Sciences, Shaqra University, Dawadmi 19257, Saudi Arabia
Nouf A. Babteen
Department of Biochemistry, College of Sciences, University of Jeddah, Jeddah 21577, Saudi Arabia
Adel A.-H. Abdel-Rahman
Department of Chemistry, Faculty of Science, Menofia University, Shbien El-Kom 32511, Egypt
Mai A. El-Manawaty
Department of Pharmacognosy, Pharmaceutical Science Division, National Research Centre, Cairo 12622, Egypt
Eman S. Nossier
Department of Pharmaceutical Medicinal Chemistry and Drug Design, Faculty of Pharmacy (Girls), Al-Azhar University, Cairo 11754, Egypt
Reem K. Arafa
Drug Design and Discovery Laboratory, Biomedical Sciences Program, University of Science and Technology, Zewail City of Science and Technology, Ahmed Zewail Road, October Gardens, Cairo 12578, Egypt
Nasser A. Hassan
Synthetic Unit, Department of Photochemistry, Chemical Industries Research Institute, National Research Centre, Cairo 12622, Egypt
A new series of thieno[2,3-d][1,2,4]triazolo[1,5-a]pyrimidines was designed and synthesized using readily available starting materials, specifically, β-enaminoester. Their cytotoxicity was screened against three cancer cell lines, namely, MCF-7, HCT-116, and PC-3. 2-(4-bromophenyl)triazole 10b and 2-(anthracen-9-yl)triazole 10e afforded excellent potency against MCF-7 cell lines (IC50 = 19.4 ± 0.22 and 14.5 ± 0.30 μM, respectively) compared with doxorubicin (IC50 = 40.0 ± 3.9 μM). The latter derivatives 10b and 10e were further subjected to in silico ADME and docking simulation studies against EGFR and PI3K and could serve as ideal leads for additional modification in the field of anticancer research.
