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In Silico Analysis of Depsidone as Anticancer | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Abstract

In Silico Analysis of Depsidone as Anticancer

Author(s): Suyanto

The purpose of this research is to isolate and analysis one compound include in depsidones as anticancer drug via in silico. One compound include in depsidones group is vicanicine had been isolated from acetone extract of Ramalina javanica Nyl. thallus and its structure had determined by spectroscopic methods UV, IR, MS, and 1HNMR. Spectroscopic methods were showed that natural product compound of R. javanica was vicanicine. Vicanicine had been analyzed by in silico via docking with Autodock 4 and it has proven that vicanicine can act as anticancer. Vicanicine bind to β-tubulin from Protein Data Bank (PDB), 1Z2B code, which is resulted in -5.32 kcal/mol of free binding energy and inhibition constant is 126.14 μM. Hydrogen bond occur between vicanicine and amino acids residue of Val177 and Thr221. Van der Waals and electrostatic binding are bound to five amino acids residue, Val177; Tyr21; Phe214; Thr221; and Pro222. In silico analysis result was indicated that vicanicine could bind to β-tubulin as well as vinblastine as the native ligand.


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