Studi komputasi terhadap struktur, sifat antioksidan, toksisitas dan skor obat dari scopoletin dan turunannya
DOI:
https://doi.org/10.22437/chp.v5i1.9023Keywords:
Kimia komputasi, scopoletin, antioksidan, skor obat, toksisitasAbstract
Studi komputasi pada struktur, sifat antioksidan dari scopoletin dan turunannya telah dipelajari melalui analisis DFT/B3LYP/6-31G dalam fase gas. Analisis toksisitas dengan OSIRIS Property Explorer online telah menunjukkan bahwa scopoletin dan turunannya tidak bersifat mutagenik, tidak menyebabkan tumor dan iritasi, akan tetapi beberapa diantaranya memiliki resiko tinggi terhadap sistem reproduksi. Scopoletin dan turunannya memiliki skor obat berkisar antara 0,270 - 0,503 yang menunjukkan bahwa senyawa tersebut memiliki kemiripan obat yang sebanding dengan obat yang ada. Sifat antioksidan scopoletin dan turunannya dapat dijelaskan dengan baik oleh mekanisme transfer atom hidrogen (TAH) dengan nilai BDE berkisar antara 69,986 - 90,510 Kkal/mol dalam fase gas. Nilai BDE sangat dipengaruhi oleh sifat substituen dan ditemukan bahwa substituen pendorong elektron menurunkan nilai BDE. Nilai BDE menurun dengan urutan dari senyawa 9>6>7>8> scopoletin >1>10>3>5>4>2 dalam fase gas, sehingga urutan kemampuan mendonasikan atom hidrogen adalah 2>4>5>3>10>1> scopoletin >8>7>6 >9. Nilai ΔBDE dari scopoletin dan turunannya pada fase gas berkisar dari -16,064 hingga 4,460 Kkal/mol. Nilai BDE fase gas yang dihitung secara signifikan lebih rendah daripada nilai SET-PT dan PA pada fase gas. Hasil ini lebih lanjut menunjukkan bahwa TAH secara termodinamika lebih disukai daripada SET-PT, PA dan ETE dalam fase gas.
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