Ong, Jia Xian, <br/><br/>
Synthesis and docking simulation of 2- benzoylcyclohexanon e for potential colon cancer treatment / 
Ong Jia Xian 
 - xiv, 72pages :  illustrations ; 
<br/><br/> Faculty of Industrial Sciences and Technology 
<br/><br/>Final Year Report (Bachelor of Applied Science of Industrial Chemistry) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025 
<br/><br/>Include bibliographical reference 
<br/><br/> Colorectal cancer (CRC) remains one of the leading causes of cancer-related mortality  globally, emphasizing the need for innovative therapeutic approaches. This study  explores the synthesis, characterization, and molecular docking analysis of 2- benzyolcyclohexanone compound, focusing on 2-benzoylcyclohexanone as a promising  potential inhibitor of the epidermal growth factor receptor (EGFR), a pivotal protein in  CRC progression. The research was conducted in two phases: the first involved the  synthesis of the 2-benzyolcyclohexanone compound using Stork enamine alkylation and  nucleophilic substitution methods, followed by structural characterization using Fouriertransform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy. FTIR  analysis revealed characteristic carbonyl peaks at 1710.51 cm⁻¹ and 1683.10 cm⁻¹,  confirming the 2-benzyolcyclohexanone structure. The 1H proton NMR spectrum  exhibited aromatic signals between 1.773 and 4.335 ppm, further validating the  compound's structure. In the second phase, molecular docking simulations were  performed using SwissDock to investigate binding interactions with EGFR. The  synthesized 2-benzyolcyclohexanone demonstrated moderate binding affinity (binding  energy: -4.824 kcal/mol) compared to Fruquintinib (-5.398 kcal/mol) and AQ4 (-4.895 kcal/mol). Key interactions included hydrophobic forces and π-stacking, which are  critical for receptor inhibition. Despite a slightly lower binding affinity than standard  inhibitors, 2-benzoylcyclohexanone exhibits significant potential as a lead compound due  to its 2-benzyolcyclohexanone scaffold, which serves as an excellent starting point for  further optimization.This study establishes a foundation for the development of  accessible and cost-effective CRC treatments. Future directions include in vitro  cytotoxicity assays, structure-activity relationship (SAR) studies, and in vivo testing to  enhance the compound's efficacy and safety profile. 
<br/><br/><label>ISBN: </label>THE0010487 (Local) 
<br/><br/><label>Subjects--Corporate Names: </label><br/>Faculty of Industrial Sciences and Technology--Dissertations
<br/><br/><label>Subjects--Topical Terms: </label><br/>Universities and colleges--Dissertations<br/>Theses--Dissertations