03349ntm a2200349 i 4500 MY-KuUP 20260420144103.0 t||||fr|||| 000 0 ta 260420t20252025my a|||fr|||| 000 0 eng d THE0010477 (Local) Hardback UMPSA eng UMPSA rda FIST .Y44 2025 r Bc. Heg, Yee Wern, author. Synthesis of pyrazoline based compound and computational docking simulation for potential treatment of congestive heart failure / Heg Yee Wern Kuantan, Pahang : UMPSA, 2025 © 2025 xvi, 80 pages : illustrations ; rdacontent text rdamedia unmediated rdacarrier volume rda text file PDF Faculty of Industrial Sciences and Technology Final Year Report (Bachelor of Applied Science of Industrial Chemistry) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025 Include bibliographical reference The study aimed to synthesize a new pyrazoline-based compound and evaluate its potential as a therapeutic agent for congestive heart failure. In the first phase, the pyrazoline-based compound was synthesized via Aldol condensation and Michael addition reaction. The final structure of the synthesized compound was characterized by using spectroscopic techniques. FTIR analysis revealed disappearing key functional group signal including α,β-unsaturated ketone C=O at 1678.40 cm-1 , confirming Aldol condensation was successful. H 1 and C13 NMR further supported the structure with a singlet at 6.32 ppm for N-H proton and multiplet at 7.20-7.40 ppm for aromatic protons. In C13 NMR, the N-C carbon appeared at 131.35 ppm and 134.5 ppm , while aromatic carbons were observed in the range of 129.60-131.24 ppm. Furthermore, in the second phase, the synthesized compound was subjected to in silico molecular docking study targeting four key cardiovascular enzymes—MAPK14, MMP9, NFKBIA and PTGS2. This study is aimed to analyze protein-ligand interactions and evaluate the compound’s potential as a therapeutic agent for heart failure. The result revealed that the synthesized pyrazoline-based compound exhibit higher binding affinities (-6.648 kcal/mol, -6.453 kcal/mol, -5.929 kcal/mol and -7.083 kcal/mol ) compared to captopril (-4.268 kcal/mol, -4.839 kcal/mol, -4.160 kcal/mol and -4.874 kcal/mol ), though the binding affinity is slightly lower than co-crystal standard (-7.611 kcal/mol, -7.138 kcal/mol, -5.235 kcal/mol and -5.780 kcal/mol ). These findings highlighted the potential of the synthesized compound for further development and the potential of PTGS2 protein to be a more pronounce target protein for synthesized pyrazoline-based compound. The interaction was mediated primarily by hydrogen bonding with the essential amino acid residue LUE145, PHE142 and TRP139 and stacking interaction with PHE142 Finally, the preliminary findings indicated that the newly synthesized pyrazoline-bas Faculty of Industrial Sciences and Technology Dissertations Universities and colleges Dissertations Theses Dissertations https://umpir.ump.edu.my/id/eprint/46104 lcc PSM 0 0 lcc 0 0 10000 10000 2026-04-20 0 FIST .Y44 2025 r Bc. T000003749 2026-04-20 14:47:54 2026-04-20 PSM 104755 104761