en Pharmacology Pharmacology مقاله پژوهشی Original Research Article <p style="text-align: justify;"><span style="font-size:16px;"><span style="font-family:Times New Roman;"><b><span style="background:#2d7f8f"><span style="color:white">Background & Objective:</span></span><b> </b></b><span lang="EN-GB"><span style="color:black">This study focuses on the synthesis and evaluation of a series of new pyrazole and diazepine derivatives, which are significant heterocyclic compounds known for their biological and pharmacological potential. The primary objectives were to characterize the synthesized compounds, investigate their inhibitory potential against glucosamine-6-phosphate synthase via molecular docking, and evaluate their antibacterial and anticancer activities.</span></span><br> <b>&nbsp;<span lang="EN-IN"><span style="background:#2d7f8f"><span style="color:white"><span style="letter-spacing:-.1pt">Materials & Methods:</span></span></span></span></b> <span style="color:black"><span style="letter-spacing:-.1pt">The derivatives were prepared using conventional organic methods from chalcone intermediates derived from 4-aminoacetophenone, which reacted with various substituted anilines. Structural confirmation was achieved using FT-IR and ¹HNMR spectroscopy. Molecular docking studies were performed to assess the binding affinities and interactions of the compounds with glucosamine-6-phosphate synthase. Biological evaluation included testing antibacterial activity against <i>E. coli</i> and <i>S. aureus</i> and assessing cytotoxicity against the MCF-7 breast cancer cell line.</span></span><br> <b><span lang="EN-IN"><span style="background:#2d7f8f"><span style="color:white">Results: </span></span></span>&nbsp;</b><span style="color:black"><span style="letter-spacing:-.1pt">Molecular docking revealed that both the pyrazole and diazepine derivatives exhibited favorable binding affinities for glucosamine-6-phosphate synthase by forming multiple stabilizing interactions within the enzyme&#39;s active site, suggesting a promising potential as enzyme inhibitors. Biological evaluation showed that some derivatives had considerable antibacterial activity, with compound 5 being especially effective against <i>E. coli</i> and <i>S. aureus</i>; its efficacy increased with concentration. Additionally, derivative 5 demonstrated notable cytotoxicity against the MCF-7 breast cancer cell line, reducing cell viability in a clear dose-dependent manner.</span></span><br> <b><span style="background:#2d7f8f"><span style="color:white">Conclusion: </span></span>&nbsp;</b><span style="color:black">The comprehensive study confirmed that the new pyrazole and diazepine derivatives, characterized through synthesis and spectroscopy, are promising antibacterial and anticancer leads due to favorable molecular docking profiles and demonstrated structure-activity relationships, warranting future optimization.</span></span></span></p> <qb-div data-qb-element="re-enable-flow" style="z-index: 2147483647; max-width: 1px; max-height: 1px; box-sizing: border-box; position: fixed; top: 10px; right: 10px;"> <div style="all: initial !important;"><qb-div style="all: initial !important;"></qb-div></div> </qb-div> Antibacterial Activity, Anticancer Agents, Chalcone Synthesis, Drug Discovery, Molecular Docking 358 371 http://journal.zums.ac.ir/browse.php?a_code=A-10-7134-3&slc_lang=en&sid=1 Dina Saleem dina.s@gmail.com 5200319475328460087481 5200319475328460087481 No College of Pharmacy, AL-Mustansiriyah University, Baghdad, Iraq Zinah Hussein Ali ziena81@uomustansiririyah.edu.iq 5200319475328460087482 5200319475328460087482 No College of Pharmacy, AL-Mustansiriyah University, Baghdad, Iraq Noor Waleed Ibrahim noorwaleed@uomustansiririyah.edu.iq 5200319475328460087483 5200319475328460087483 No Department of Pharmaceutical Chemistry, College of Pharmacy, Mustansiriyah University, Baghdad, Iraq Abbas K. Abbas abbas.k@gmail.com 5200319475328460087484 5200319475328460087484 No Muthanna Agriculture Directorate, Ministry of Agriculture, Al-Muthanna, Iraq Toqa Monther Abd-Almonaeem toqamonthermoneim@gmail.com 5200319475328460087485 0009-0008-1413-2246 No College of Pharmacy, AL-Mustansiriyah University, Baghdad, Iraq Mastafa H. Al-Musawi mostafa.h@gmail.com 5200319475328460087486 5200319475328460087486 No Department of Biology, College of Science, Mustansiriyah University, Baghdad, Iraq Mahmoud Gharbavi gharbavi1981@gmail.com 5200319475328460087487 5200319475328460087487 Yes Nanotechnology Research Center, Medical Basic Sciences Research Institute, Ahvaz Jundishapur University of Medical Sciences, Ahvaz, Iran