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_aTHE0010487 (Local) _qHardback |
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_aUMPSA _beng _cUMPSA _erda |
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| 090 | _aFIST .J53 2025 r Bc. | ||
| 100 | 1 |
_aOng, Jia Xian, _eauthor. |
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| 245 | 1 | 0 |
_aSynthesis and docking simulation of 2- benzoylcyclohexanon e for potential colon cancer treatment / _cOng Jia Xian |
| 264 | 1 |
_aKuantan, Pahang : _bUMPSA, _c2025 |
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| 264 | 4 | _c© 2025 | |
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_axiv, 72pages : _billustrations ; |
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_2rdacontent _atext |
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_2rdamedia _aunmediated |
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_2rdacarrier _avolume |
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_2rda _atext file _bPDF |
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| 500 | _aFaculty of Industrial Sciences and Technology | ||
| 502 | _aFinal Year Report (Bachelor of Applied Science of Industrial Chemistry) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025 | ||
| 504 | _aInclude bibliographical reference | ||
| 520 | 3 | _aColorectal 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. | |
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_aFaculty of Industrial Sciences and Technology _xDissertations |
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_aUniversities and colleges _xDissertations |
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_aTheses _xDissertations |
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| 856 | _uhttps://umpir.ump.edu.my/id/eprint/46139 | ||
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_c104765 _d104771 |
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