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Prediksi Aktivitas Antikanker Payudara Senyawa Fevicordin dari Biji Phaleria macrocarpa (Scheff) Boerl. pada ERĄ Melalui Metode Hubungan Kuantitatif Struktur dan Aktivitas Prediction of Breast Cancer Activity of Fevicordin from Phaleria macrocarpa (Scheff) Boerl. Seeds against ERĄ by Using Quantitative Structure Activity Relationship methods

Prediksi Aktivitas Antikanker Payudara Senyawa Fevicordin dari Biji Phaleria macrocarpa (Scheff) Boerl. pada ERĄ Melalui Metode Hubungan Kuantitatif Struktur dan Aktivitas Prediction of Breast Cancer Activity of Fevicordin from Phaleria macrocarpa (Scheff) Boerl. Seeds against ERĄ by Using Quantitative Structure Activity Relationship methods


Pada penelitian ini, fevicordin dikembangkan sebagai antikanker payudara. Pengembangan dilakukan melalui pendekatan Hubungan Kuantitatif Struktur Aktivitas (HKSA) dengan teknik Analisis Komponen Utama dan Analisis Regresi Linier Berganda pada 39 senyawa analog estrogen. Persamaan hasil HKSA adalah : . Log Ki = -16.5348 + 9.4000 Ovalitas – 0.0472 Volume Molar – 1.3985 Energi Dipol + 0.4891 Panjang Dipol + 0.00001Energi Torsi + 0.0113 Total Area dan Log Ki = -16.8273 – 1.4970 Homo – 0.0214 Area Polar + 0.4940 Dipol – 0.0131 Total Area Model tersebut digunakan untuk memprediksi nilai konstanta inhibisi (Ki) senyawa fevicordin, dibandingkan dengan nilai Ki hasil penelitian Nakata et al melalui metode radioligand binding assay, yaitu 6,13-15M (media buffer tris dan kompetitor 3Hestradiol); 4,75.10-4M (media buffer tris dan kompetitor [3H]17beta-estradiol) dan 2,60.10-14M (media buffer Hepes dan kompetitor [125I]estradiol).

In this study fevicordin is proposed to be used for anti breast-cancer. The development of this compound was based on Quantitative Structure Activity Relationship (QSAR) study of 37 estrogen analogues using MLRA (Multiple Linier Regression Analysis) and PCA (Partial Component Analysis). QSAR equations resulted from MLRA and PCA techniques are: Log Ki = -16.5348 + 9.4000 Ovalitas – 0.0472 Molar Volume – 1.3985 Dipole Energy + 0.4891 Dipole Length + 0.0000 Torsion Energy + 0.0113 Total Area and Log Ki = -16.8273 – 1.4970 Homo – 0.0214 Area Polar + 0.4940 Dipol – 0.0131 Total Area, respectively. The models were used to predict fevicordin’s Ki value, which had been studied using radioligand binding assay by Nakata and his colleagues, and resulted 6.13-15M (in Tris buffer using 3H-estradiol as competitor) and 2.60.10-14M (in Hepes buffer using [125I]estradiol as competitor), respectively.

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