03256ntm a2200313 i 4500003000800000005001700008006001900025007000300044008004100047020003300088040002700121100002800148245015200176264003600328264001200364300003700376336002100413337002500434338002300459347002400482500005000506502013200556504003800688520203500726610006502761650004502826650002602871856004502897MY-KuUP20260420144103.0t||||fr|||| 000 0 ta260420t20252025my a|||fr|||| 000 0 eng d  aTHE0010477 (Local)qHardback  aUMPSAbengcUMPSAerda1 aHeg, Yee Wern,eauthor.10aSynthesis of pyrazoline based  compound and computational  docking simulation for potential  treatment of congestive heart  failure /cHeg Yee Wern 1aKuantan, Pahang :bUMPSA,c2025  c© 2025  axvi, 80 pages :billustrations ;  2rdacontentatext  2rdamediaaunmediated  2rdacarrieravolume  2rdaatext filebPDF  aFaculty of Industrial Sciences and Technology  aFinal Year Report (Bachelor of Applied Science of Industrial Chemistry) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025  aInclude bibliographical reference3 aThe 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-bas20aFaculty of Industrial Sciences and TechnologyxDissertations 0aUniversities and collegesxDissertations 0aThesesxDissertations  uhttps://umpir.ump.edu.my/id/eprint/46104