COLON CANCER DRUG DEVELOPMENT STUDY OF ELAGIC ACID DERIVATIVES - Jannah, L. R.; Sanjaya, I G. M. (Jurnal Kimia (Journal of Chemistry); Vol. 15, No.2, Juli 2021, 2021)
Penelitian ini bertujuan untuk mengembangkan obat kanker kolon dengan bahan baku senyawa asam Elagat dan turunannya menggunakan metode Hubungan Kuantitatif Struktur-aktivasi (HKSA) dan penambatan molekular. Deskriptor yang dipakai HKSA meliputi deskriptor elektronik, sterik, dan hidrofobik. Karakter dari masing-masing deskriptor dikomputasikan menggunakan software NWchem dan MarvinSketch dengan teori HF (Hartree-Fock). Penambatan molekul dilakukan dengan menggunakan software Autodock Tools dan Biovia. Hasilnya menunjukkan bahwa model persamaan terbaik HKSA senyawa bahan obat dari asam elagat dan turunanya adalah Log P = -7.103 + (-0.005*PSA) + (-0.729*MR) + (0.003*Volume) + (0.002*SA) + (-99.912*Homo) + (-38.893*Lumo)+ (-0.072*MD)+ (0.006*Eh) + (1.409*P) yang diperoleh untuk senyawa 2,3,7-trichloro-8-methoxychromeno[5,4,3-cde]chromene-5,10-dione. Hasil penambatan molekular tersebut memiliki energi ikat sebesar -9.94 kkal/mol dan konstanta inhibisinya 51,54 nM. Kata kunci: asam elagat, HKSA, kanker kolon, penambatan molekular This study aimed to develop a colon cancer drug with a raw material of ellagic acid and its derivatives using the Quantitative Structure-Activity Relationship (QSAR) method and molecular docking. The descriptors used in QSAR were electronic, steric, and hydrophobic descriptors. The characters of each descriptor were computed using NWchem and MarvinSketch software with the HF (Hartree-Fock ) theory. Molecular docking was performed using Autodock Tools and Biovia software. The results show that the best equation of QSAR model for medicinal compounds from ellagic acid and derivatives was Log P = -7.103 + (-0.005 * PSA) + (-0.729 * MR) + (0.003 * Volume) + (0.002 * SA) + (- 99,912 * Homo) + (-38,893 * Lumo) + (-0.072 * MD) + (0.006 * Eh) + (1.409 * P) obtained for 2,3,7-trichloro-8-methoxychromeno [5,4, 3-cde] chromene-5,10-dione compound. The result of molecular docking had a binding energy of -9.94 kcal/mol and an inhibition constant of 51.54 nM. Keywords: colon cncer, ellagic acid, molecular docking, QSAR.