Pemodelan Molekul Turunan p-Metoksi sinnamoil Hidrazida Sebagai Inhibitor Checkpoint Kinase 1 dan Inhibitor Aromatase secara In silico

Pharmaceutical Sciences and Research

卷:4

Juni Ekowati¹  Galih Satrio Putra¹  Melanny Ika Sulistyowaty¹ 

[1] Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia;

关键词: anticancer;    ethyl p-methoxycinnamate;    hydrazides;    molecular docking;    in silico;    antikanker;    etil p-metoksisinamat;    hidrazida;    penambatan molekuler;   

DOI  :  10.7454/psr.v4i2.3708

来源: DOAJ

【 摘 要 】

The development of anticancer drugs from ethyl p-methoxycinnamate (EPMC) derivatives continues to obtain compounds that have high ability of cancer cells apoptosis and minimal side effects. p-Methoxycinnamoyl hydrazide derivate compounds 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 derivate compounds of p-Methoxycinnamoyl hydrazide. Rerank scores of compounds 4b and 4c (-99.98 Kcal/mol and -99.80 Kcal/mol) were lower than the native ligand A42 in inhibiting the enzyme checkpoint kinase 1. Rerank values of p-Methoxycinnamoyl hydrazide derivate compounds were greater than the native ligand EXM in inhibiting the enzyme aromatase. p-Methoxycinnamoyl hydrazide derivate compounds, especially compounds 4b and 4c, had anticancer mechanism by inhibiting the enzyme pathway checkpoint kinase 1 and had not activity in inhibiting the aromatase enzyme.

【 授权许可】

Unknown