Studi In Silico Interaksi Senyawa Kuersetin Terhadap Reseptor Kanker Insulin Like Growth Factor 1 (Igfr-1)

Delvinto Pratama Putra, Amir Musadad Miftah, Diar Herawati Effendi

Abstract


Abstract. In silico study of Quercetin compounds as anticancer and Benzo (α) pyrene as triggers of blood cancer (leukemia) against insulin receptors like growth factor-1 (IGFR-1) were performed using molecular docking method (autodock). Benzo (α) pyrene-IGFR-1 binding is a trigger for the proliferation in leukemia cells so it was treated as target in this study. The purpose of this study was to conduct an in silico test by examining the ability of quercetin as a ligand for IGFR-1. To examine the interaction, the bond free energy parameter (∆G) must be known. Result showed ∆G obtained for quercetin ligand was -6.41. Smaller ∆G (kcal / mol) value indicated more stable ligand-receptor bond, and the interaction occurs spontaneously. Additionally, hydrogen bonds in amino acids must be known, their hydrogen bonds to amino acids PHE A: 25 and GLY A: 30. Whereas the Benzo (α) pyrene ligand is -6.09. To determine the safety of the ligand Toxtree application was used with  Cramer Rules parameter. Results showed that benzo (α) pyrene were included in High Class III causes of cancer and Quercetin were included in High Class III in cytotoxic group and Benigni/Bossa rulebase. Benigni/Bossa rulebase toxicity test result showed that Benzo (α) pyrene compounds were included in Structural Alert for genotoxic carcinogenicity and negative for nongenotoxic carcinogenecity. Quercetin was included in the negative for both genotoxic and nongenotoxic carcinogenicity. The results also showed that quercetin ligands had higher activity than benzo (α) pyrene.

Keywords : Quercetin, IGFR-1, Benzo(α)pyrene

Abstrak. Studi In Silico senyawa Kuersetin sebagai antikanker dan Benzo(α)piren sebagai pemicu kanker darah (leukemia) tehadap reseptor insulin like growth factor-1 (IGFR-1) dengan metode aplikasi docking moleculer (autodock). Benzo(α)piren berikatan dengan IGFR-1 adalah pemicu proliferasi sel leukemia sehingga dijadikan sebagai target dalam pengobatan ini. Tujuan dari penelitian ini untuk melakukan uji in silico dengan memeriksa kemampuan Kuersetin sebagai ligan untuk IGFR-1. Untuk mengetahui interaksinya maka harus diketahui parameter energi bebas ikatan (∆G), hasil ∆G yang diperoleh untuk ligan Kuersetin -6.41, semakin kecil nilai ∆G (kkal/mol), semakin stabil ikatan antara ligan-reseptor serta interaksi terjadi secara spontan. Selain itu harus diketahui ikatan hidrogen pada asam amino , ikatan hidrogennya pada asam amino PHE A:25 dan GLY A:30. Sedangkan ligan Benzo(α)piren adalah -6.09. Untuk mengetahui keamanan senyawa ligan menggunakan aplikasi toxtree dengan parameter Cramer Rules, didapatkan hasil  benzo(α)piren termasuk High Class III penyebab kanker dan Kuersetin termasuk High Class III dalam golongan sitotoksik dan Benigni/Bossa rulebase. Hasil uji toksisitas parameter Benigni/Bossa rulebase senyawa Benzo(α)piren termasuk ke dalam Structural Alert for genotoxic carcinogenicity dan negatif for non genotoxic carcinogenecity. Kuersetin termasuk ke dalam negative for genotoxic dan negative for nongenotoxic carsinogenicity. Hasil menunjukkan bahwa ligan Kuersetin memiliki aktivitas yang lebih tinggi dibandingkan benzo(α)piren.

Kata kunci: Kuersetin, IGFR-1, benzo(α)piren



Keywords


Kuersetin, IGFR-1, benzo(α)piren

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