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Design, Synthesis, Docking Studies, and Biological Activity of Novel Analogs of Cyclophosphamide As Potential Anticancer Agents Publisher Pubmed



Gholivand K1 ; Rostami SA1 ; Sabaghian M1 ; Sadeghi Mohammadi S2 ; Babaei A3 ; Malekshah RE4 ; Naderimanesh H3
Authors
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Authors Affiliations
  1. 1. Department of Chemistry, Faculty of Science, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran
  2. 2. ATMP Department, Breast Cancer Research Center, Motamed Cancer Institute, ACECR, Tehran, Iran
  3. 3. Department of Biophysics, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran
  4. 4. Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Taiwan

Source: Current Medicinal Chemistry Published:2025


Abstract

Introduction: This study aimed to present the synthesis and characterization of four novel analogs of cyclophosphamide (2, 3, 4, 7) and their related precursors (1, 5, 6) and assess their anticancer activity against breast cancerous (MCF-7) and normal (HUVEC) cells. Method: Notably, 2-(bis(2-chloroethyl)amino)-1,3,2-diazaphospholidine 2-oxide ((2)) and 2-(bis(2-hydroxyethyl)amino)-1,3,2-diazaphospholidine 2-oxide ((7)) exhibited concentration-dependent cytotoxicity against the MCF-7 cell line, with IC50 values of 8.98 and 28.74 µM, respectively. Result: Annexin V/PI staining and ROS assays demonstrated reduced cell viability and mitochondrial dysfunction. in silico studies involving DFT-D optimization and Molegro virtual docking against B-DNA dodecamer and STAT3 receptors revealed enhanced interactions for certain compounds compared to cyclophosphamide. Conclusion: Importantly, the in silico and in vitro results corroborated each other, supporting the potential anticancer efficacy of these novel analogs. © 2024 Bentham Science Publishers.
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