Uji in silico Aktivitas Sitotoksik dan Toksisitas Senyawa Turunan N-(Benzoil)-N’- feniltiourea Sebagai Calon Obat Antikanker

Dini Kesuma, Siswandono Siswandono, Bambang Tri Purwanto, Suko Hardjono

Abstract

Senyawa N-(benzoil)-N’-feniltiourea mempunyai gugus farmakofor yang sama dengan turunan urea yang mempunyai aktivitas antikanker, sepertihidroksiurea, sehinggalayakdijadikansenyawaindukuntukdikembangkanlebihlanjutmelaluimodifikasistruktur.  Penelitianinibertujuanuntukmemprediksiaktivitas sitotoksik dan toksisitas dari duapuluh tiga senyawa turunanN-(benzoil)-N’-feniltiourea sebagaicalonobatantikanker. Salah satumekanismekerjaturunanN-(benzoil)-N’-feniltiourea sebagaiantikanker adalah menghambat VEGFR2,regulatorpentinguntuk proses angiogenesis, sertasangatberperanuntukpertumbuhan tumor dan metastasis. Aktivitas biologis dapat diprediksi melalui pemodelan molekul yang disebut uji in silico, menggunakan program MVD (Molegro Virtual Docker),sedang toksisitas dapat diprediksi menggunakan program pkCSMdanProtoxonline tool. Uji in silico dilakukan dengan melakukan docking senyawa yang akan diprediksi aktivitasnya dengan target reseptor, VEGFR2, PDB ID. 3WZE.Hasildockingberupaenergiikatandigambarkandengannilai Rerank Score (RS).Senyawa dengan nilai RS kecil berarti mempunyai ikatan ligan-reseptor yang stabil dan diprediksi mempunyai aktivitas yang besar. Dari hasilujiin silicodisimpulkanbahwasemuaturunanN-(benzoil)-N’-feniltiourea diprediksimenimbulkantoksisitas relatifrendah, danmempunyai aktivitas sitotoksik lebihbesardibandinghidroksiurea, tetapimasihlebihrendahdibandingsorafenib.N-(4-propoksibenzoil)-N’-feniltioureadanN-(3,5-di-trifluorometilbenzoil)-N’-feniltioureadiprediksi mempunyai aktivitas sitotoksik paling besar tetapi menimbulkan hepatotoksik, sehingga sebagai senyawa terpilih untuk disintesis dan dikembangkan lebih lanjut adalah N-(3,4-dimetilbenzoil)-N’-feniltiourea.

Keywords

Pemodelan molekul; N-(benzoil)-N’-feniltiourea; aktivitas sitotoksik; toksisitas

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References

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DOI: https://doi.org/10.20961/jpscr.v3i1.16266

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