STUDI HKSA TURUNAN BENZOILTIOUREA SECARA IN SILICO SEBAGAI CALON OBAT SEDATIF HIPNOTIK

(4-Metilbenzoiltiourea; 4-metoksibenzoiltiourea; 4-butilbenzoiltiourea; 4-t-butilbenzoiltiourea; 3-trifluorometilbenzoiltiourea; 4-trifluorometilbenzoiltiourea)

  • Michelle Anastasia Wenas Fakultas Farmasi Universitas Surabaya
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Keywords: HKSA, benzoiltiourea, bromisoval, in silico, sedatif hipnotik

Abstract

Telah dilakukan penelitian terhadap enam senyawa turunan benzoiltiourea, yaitu 4-metilbenzoiltiourea; 4-metoksibenzoiltiourea; 4-butilbenzoiltiourea; 4-t-butilbenzoiltiourea; 3-trifluorometilbenzoiltiourea; 4-trifluorometilbenzoiltiourea. Penelitian ini merupakan studi hubungan kuantitatif struktur aktivitas (HKSA) yang ditujukan untuk mengetahui hubungan antara perubahan struktur, sifat kimia fisika (lipofilik, elektronik, dan sterik) terhadap prediksi aktivitas (rerank score), toksisitas (LD-50), dan bioavailabilitas (F). Struktur dua dan tiga dimensi dibuat dengan menggunakan program ChemBioDraw Ultra 12.0 dan ChemBio3D Ultra 12.0. Program ACD I-Lab digunakan untuk mencari sifat kimia fisika serta nilai LD-50 dan bioavailabilitas. Program doking yang digunakan adalah Molegro Virtual Docker 5.0 dengan reseptor GABAA kode 4-COF. Hasil doking menunjukkan 4-t-butilbenzoiltiourea memiliki nilai rerank score terbaik (-83.0588), lebih baik daripada senyawa pembanding (bromisoval) dan senyawa induk (benzoiltiourea). Semua turunan memenuhi persyaratan hukum lima Lipinski. Hasil analisis regresi enam turunan benzoiltiourea menggunakan program IBM® SPSS® Statistic 20 menunjukkan adanya hubungan linier antara perubahan strukur, sifat kimia fisika (elektronik dan sterik) dengan aktivitas dan toksisitas secara in silico sebagai calon obat sedatif hipnotik. 

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Published
2015-03-01
Issue
Vol. 4 No. 1 (2015): Calyptra : Jurnal Ilmiah Mahasiswa Universitas Surabaya (September)
Section
Bidang Farmasi (F)

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