MODELING HUBUNGAN KUANTITATIF STRUKTUR DAN AKTIVITAS (HKSA) PINOCEMBRIN DAN TURUNANNYA SEBAGAI ANTI KANKERMODELLING A QUANTITATIVE STRUCTURE AND ACTIVITY RELATIONSHIP (QSAR) IN PINOCEMBRIN AND ITS DERIVATIVE AS THE ANTI-CANCER

  • LOITA DATU NINDITA

Abstract

Abstrak. Telah dilakukan prediksi modelling hubungan kuantitatif struktur dan aktivitas (HKSA) dari 10 senyawa pinocembrin dan turunannya sebagai anti kanker.Perhitungan komputasi kimia dengan metode ab initio dengan basis set STO-3G. Penggambaran model senyawa menggunakan software gabedit 2.2.12, perhitungan deskriptor fisikokimia menggunakan software mpqc 2.3.1-6, penentuan nilai 5 deskriptor fisikokimia yang lain dihitung menggunakan software Marvin Sketch 5.5, dan perhitungan statistik dilakukan berdasarkan metode regresi linier berganda dengan menggunakan paket program SPSS 20.0 for Windows. Analisis statistik dilakukan berdasarkan persyaratan statistik dari beberapa model persamaan sehingga didapatkan prediksi model persamaan terbaik yang secara signifikan mampu menggambarkan hubungan sifat fisikokimia senyawa dan aktivitasnya. Hasil penelitian menunjukkan bahwa prediksi model persamaan terbaik HKSA dari 10 senyawa pinocembrin dan turunannya adalah sebagai berikut: Log P = -4.149 -1.101*EHOMO + 2.446*ELUMO - 0.151*α + 0.547*MR - 0.022*PSA - 0.117*V. Model persamaan yang diperoleh selanjutnya digunakan dalam modifikasi sifat fisikokimia untuk meningkatkan aktivitas 10 senyawa pinocembrin dan turunannya sebagai anti kanker. Kata kunci : Senyawa Pinocembrin dan turunannya, Anti kanker, HF, HKSA, Regresi linier berganda. Abstract. A modelling has been carried out in predicting the quantitative structure and activity relationship (QSAR) of 10 Pinocembrin compounds and their derivatives as the anti-cancer. The chemistry computation was calculated using ab initio method with STO basis set. The compound model was drawn using gabedit 2.2.12 software. The physicochemical descriptors were calculated using mpqc 2.3.1-6 software and the determination of other 5 physicochemical descriptors values were calculated using Marvin Sketch 5.5 software. Moreover, the statistical calculation was performed by multiple linier regression method using SPSS 20.0 package program for windows. The statistical analysis was performed based on statistical requirements of some equation models to obtain the best prediction of equation models that significantly can describe the relationship between physicochemical characteristics of the compound and its activity. The result showed that the best QSAR equation model prediction of 10 pinocembrin compounds and their derivatives was as follows: Log P =-4.149-1.101*EHOMO + 2.446*ELUMO - 0.151*α + 0.547*MR - 0.022*PSA - 0.117*V. Then the equation model was used in the modification of physicochemical characters to increase the activity of 10 pinocembrin compounds and their derivatives as the anti-cancer. Kata kunci : Pinocembrin compound and its derivatives, Anti-cancer, HF, QSAR, Multiple linier regression

Published
2014-08-04
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