Quantitative Structure-Activity Relationship Study of Curcumin Analogues Anti-Proliferative Agents of Human Prostate Cancer Cell Line (PC-3)

Aluvia Risqina Ekanti, Prof. Dr. rer.nat. Harno Dwi Pranowo, M.Si.; Dr. Deni Pranowo, S.Si, M.Si.

2024 | Skripsi | KIMIA

Telah dikembangkan metode komputasi Hubungan Kuantitatif Struktur Aktivitas

Analog Kurkumin sebagai Agen Anti-Proliferasi pada Garis Sel Kanker Prostat

Manusia (PC-3). Penelitian ini bertujuan untuk mendapatkan persamaan HKSA terbaik

untuk mengetahui hubungan aktivitas anti prostat dengan struktur kuantitatif senyawa

turunan kurkumin serta merancang senyawa anti prostat baru dari turunan kurkumin

yang memiliki prediksi lebih tinggi berdasarkan persamaan HKSA yang diperoleh.

Validasi metode komputasi dan basis setnya dilakukan untuk menemukan

metode HKSA terbaik yang digunakan untuk menghitung deskriptor elektronik dan

molekuler turunan kurkumin. Persamaan HKSA digunakan untuk membuat regresi

multilinear dan membuat senyawa baru dari perancangan.

Hasil penelitian menunjukkan persamaan HKSA memiliki hasil yang baik pada

model 1 yaitu pIC50=-4.489+(3.205xQC2) + (6.233XQC3) + (-7.214xQC4) + (-

1.790xQC5) + (0.005x Luas Permukaan (Grid)) dan persamaan HKSA yang diperoleh

dapat memodelkan molekul baru tersebut dan hasil pemodelan molekul baru mempunyai

IC50 yang baik yaitu dibawah satu yaitu 0,82. Nama molekul yang diajukan adalah

(1E, 6E)- 7-(2,4-bis(dimethylamino)phenyl)-1-(2,3-dimercaptophenyl)-5-hydroxy-4-

((trifluoromethyl)sulfonyl) hepta-1,6-dien-3-one.

A computational method for the Quantitative Structure-Activity Relationship

Study of Curcumin Analogues as Anti-Proliferative Agents of Human Prostate Cancer

Cell Line (PC-3) has been developed. The aims of this research were obtaining the best

QSAR equation to find the relationship between anti prostate activity and the quantitative

structure of curcumin derivative compounds and also designing new anti-prostate

compounds from curcumin derivatives that have higher predictions based on the obtained

QSAR equations.

Computational method validation and its basis set were carried out to find the

best QSAR method that used to calculate electronic and molecular descriptors of curcumin

derivatives. The QSAR equation was used to making the multilinear regression

and making new compound from designing.

The results showed QSAR equation that had a good result on the model 1,

namely pIC50=-4.489+(3.205xQC2) + (6.233XQC3) + (-7.214xQC4) + (-1.790xQC5)

+ (0.005xSurface Area (Grid)) and the obtaining QSAR equation can be model the new

molecule and the result of the new modelling molecule had good IC50 which was below

one, namely 0.82. The name of proposed molecule was (1E, 6E)- 7-(2,4-bis(dimethylamino)

phenyl)-1-(2,3-dimercaptophenyl)-5-hydroxy-4-((trifluoromethyl)sulfonyl)

hepta-1,6-dien-3-one.

Kata Kunci : curcumin, prostate, QSAR