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All Journal Jurnal Farmasi Klinik Indonesia Marine Research in Indonesia JFIOnline JURNAL FARMASI GALENIKA Pharmaceutical Sciences and Research (PSR)
Sophi Damayanti
Unit Bidang Ilmu Farmasi Analisis, Departemen Farmasi, Institut Teknologi Bandung, Bandung
Earth & Planetary Sciences Health Professions Medicine & Pharmacology

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StudiIn SilicoSenyawaTurunan8-Tersubtitusi-7-Methoxy-2h-Chromen-2-OneSebagaiPenghambatEnzim Telomerase Tahir, Masdiana; Damayanti, Sophi; Hadi, Daryono; Tjahyono, Tjahyono
Jurnal Farmasi Indonesia Vol 10, No 2 (2018)
Publisher : Indonesian Research Gateway

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35617/jfi.v10i2.588

Abstract

Adjustment of telomere length by telomerase is considered as a biological marker which determine the proliferation of cancer cells. The telomerase activity in cancer cells is potential to be targeted for cancer therapies. The aim of this study was QSAR studies to determine the descriptors that affect the anticancer activity of 8-substituted-7-methoxy-2H-chromen-2-one derivatives. The descriptors were calculated by using software MOE® 2009.10. to design new derivative compounds that have anticancer potency, to predict pharmacokinetic properties by using preADMET, and to predict tocixity by ADMET predictorTM and interaction predict to telomerase by using Autodock 4.2.6  The results showed QSAR equation was log IC50 = -1.358 (± 1.149) - 2.957 (± 1.019) × AM1_LUMO + 0.041 (± 0.011) × E_vdw + 2.367 (± 0.748) × glob + 0.487 (± 0.100) × log S. Fourteen of the new derivative compounds were designed based on QSAR equation revealed higher activity prediction than the lead compound and performed good absorption in the intestine. Compound (33) is predicted to have low permeability in Caco-2 cells and weakly bound to plasma proteins. Compound (50) predicted weakly bound to plasma proteins as well. Toxicity prediction showed that 9 derivatives compounds were predicted to have lower nearly equal toxicity to the toxicity of the lead compound. The study of the interaction of compounds with the receptor showed that derivatives (2), (4), (40) and (41) have the highest affinity to the receptor TERT with the binding free energy is −9.60 kcal / mol, −9.39 kcal / mol, −9.20 kcal / mol and -9.08 kcal / mol. Based on QSAR study, pharmacokinetic profile, toxicity, and the study of the interaction, four compounds have the potential to be develop as anticancer with telomerase inhibition.
StudiIn SilicoSenyawaTurunan8-Tersubtitusi-7-Methoxy-2h-Chromen-2-OneSebagaiPenghambatEnzim Telomerase Tahir, Masdiana; Damayanti, Sophi; Hadi, Daryono; Tjahyono, Tjahyono
Jurnal Farmasi Indonesia Vol 10, No 2 (2018)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (2960.084 KB) | DOI: 10.35617/jfi.v10i2.588

Abstract

Adjustment of telomere length by telomerase is considered as a biological marker which determine the proliferation of cancer cells. The telomerase activity in cancer cells is potential to be targeted for cancer therapies. The aim of this study was QSAR studies to determine the descriptors that affect the anticancer activity of 8-substituted-7-methoxy-2H-chromen-2-one derivatives. The descriptors were calculated by using software MOE® 2009.10. to design new derivative compounds that have anticancer potency, to predict pharmacokinetic properties by using preADMET, and to predict tocixity by ADMET predictorTM and interaction predict to telomerase by using Autodock 4.2.6  The results showed QSAR equation was log IC50 = -1.358 (± 1.149) - 2.957 (± 1.019) × AM1_LUMO + 0.041 (± 0.011) × E_vdw + 2.367 (± 0.748) × glob + 0.487 (± 0.100) × log S. Fourteen of the new derivative compounds were designed based on QSAR equation revealed higher activity prediction than the lead compound and performed good absorption in the intestine. Compound (33) is predicted to have low permeability in Caco-2 cells and weakly bound to plasma proteins. Compound (50) predicted weakly bound to plasma proteins as well. Toxicity prediction showed that 9 derivatives compounds were predicted to have lower nearly equal toxicity to the toxicity of the lead compound. The study of the interaction of compounds with the receptor showed that derivatives (2), (4), (40) and (41) have the highest affinity to the receptor TERT with the binding free energy is −9.60 kcal / mol, −9.39 kcal / mol, −9.20 kcal / mol and -9.08 kcal / mol. Based on QSAR study, pharmacokinetic profile, toxicity, and the study of the interaction, four compounds have the potential to be develop as anticancer with telomerase inhibition.
Co-Authors Ahsogan, Kanaka L. Fathurohman, Mochamad Hadi, Daryono Irma M. Puspitasari, Irma M. Julianti, Elin Julianti, Elin LIA AMALIA Marlia Singgih Masdiana Tahir, Masdiana Nurwulan, Sita Rahmana Emran Kartasasmita Tjahyono Tjahyono