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description Journal article public Pharmaceutical Sciences and Research

Pemodelan Molekul Turunan P-Metoksi Sinnamoil Hidrazida sebagai Inhibitor Checkpoint Kinase 1 dan Inhibitor Aromatase secara In Silico

Galih Satrio Putra, Melanny Ika Sulistyowaty, Juni Ekowati, Tutuk Budiati
Diterbitkan 2017

Abstrak

The development of anticancer drugs from ethyl p-methoxycinnamate (EPMC) derivatives continue to obtain compounds that have high ability of cancer cells apoptosis and minimal side effects. Compounds p-Methoxycinnamoyl hydrazide derivatives from EPMC structure modification were docked into the ligand-binding pocket of Check point kinase 1 enzymes (2YWP) and the aromatase enzyme (3S7S) using software Molegro Virtual Docker (MVD) Ver.5.5.We compared the Rerank score of native ligand with derived compounds p-Methoxycinnamoyl hydrazide. Rerank score of Compound 4b and 4c (-99.98 Kcal/mol and -99.80Kcal/mol) is lower than the native ligand A42 in inhibiting the enzyme checkpoint kinase 1. Rerank value of compounds p-Methoxycinnamoyl hydrazide derivatives is greater than the native ligand EXM in inhibiting the enzyme aromatase.Compounds p-Methoxycinnamoyl hydrazide derivatives especially compound 4b and 4c have anticancer mechanism by inhibiting the enzyme pathway checkpoint kinase 1 and have not activity in inhibiting the enzyme aromatase.

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