STUDI HUBUNGAN KUANTITATIF STRUKTUR AKTIVITAS SENYAWA TURUNAN MEISOINDIGO SEBAGAI INHIBITOR CDK4

Muhammad Arba, Riki Andriansyah, Messi Leonita

= http://dx.doi.org/10.20473/jkr.v1i2.3090
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Abstract


ABSTRAK

Telah dilakukan analisis Hubungan Kuantitatif Struktur-Aktivitas (HKSA) senyawa turunan meisoindigo sebagai inhibitor Cyclin Dependent Kinase-4 (CDK4) menggunakan regresi multi linear untuk pemilihan variabel. Hasil penelitian menyatakan bahwa aktivitas penghambatan CDK4 dari senyawa turunan mesoindigo bergantung pada beberapa parameter, yaitu momen dipol, energi total, energi elektronik, panas pembentukan, dan kelarutan. Akurasi model HKSA yang diusulkan divalidasi baik dengan teknik validasi silang maupun dengan validasi eksternal. Hasil penelitian ini dapat digunakan untuk desain senyawa inhibitor CDK4 yang lebih baik dari turunan meisoindigo.

 

Kata kunci: HKSA, meisoindigo, kanker, CDK4

 

ABSTRACT

Cyclin-dependent kinase 4 (CDK4) is an important target in the treatment of cancer. Exploring of compounds that can inhibit the activity of CDK4 is actively performed worldwide. This research was conducted to do Quantitative Structure-Activity Relationship (QSAR) analysis of meisoindigo derivative compounds as inhibitor for CDK4 in order to get QSAR equation, then it was further used to design new inhibitor based meisoindigo which has more potent and selective for CDK4. Data compound is divided into training set to build QSAR models and the test set to validate the model. Calculation was done by MOE2009.10 descriptor and multilinear regression analysis, SPSS19.0. The results showed that the inhibitory activity of mesoindigo derived compounds toward CDK4 was depended on several dipole moment, total energy, electronic energy, heat of formation, and solubility. The accuracy of QSAR models proposed validated by cross validation techniques and with external validation. The results of this study can be used to design a new CDK4 inhibitor compound better than meisoindigo derivative

 

Keywords: QSAR, meisoindigo, cancer, CDK4

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