Chemical Review and Letters

Synthesis, molecular docking with CXCR4 and pharmacokinetic/toxicity prediction study of new analogs myristicyl ester

Document Type : Research Article

Authors

Kamilia Mustikasari 1, 2
Gilang Maulana 1, 2
M. Ariandani 1, 2
M. Arief Rakhman 1, 2
Gusti Abnia Fitri 1, 2
Noer Komari 1
Azidi Irwan 1, 2
Maria Dewi Astuti 1, 2
Mardi Santoso 3
Taslim Ersam 3

1 Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Lambung Mangkurat, Jalan A.Yani km.36, Banjarbaru, South Kalimantan, Indonesia.

2 Laboratory of Natural Products and Synthetic Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Lambung Mangkurat, Banjarbaru, South Kalimantan, Indonesia.

3 Department of Chemistry, Faculty of Sciences and Data Analytics, Institut Teknologi Sepuluh Nopember, Surabaya, East Java, Indonesia.

https://doi.org/10.22034/crl.2025.540750.1675
Abstract
This study aims to synthesise and characterise a series of new myristicyl esters analogues using a combination of Nuclear Magnetic Resonance (NMR) and Mass Spectrometry (MS). Myristicyl ester compounds, namely 7-methoxy-benzo[d][1,3]dioxol-5-ylmethyl butanoate (E1), 7-methoxy-benzo[d][1,3]dioxol-5-ylmethyl isobutanoate (E2), 7-methoxy-benzo[d][1,3]dioxol-5-ylmethyl pentanoate (E3), and 7-methoxy-benzo[d][1,3]dioxol-5-ylmethyl isopentanoate (E4) were prepared from the reaction between 7-methoxy-benzo[d][1,3]dioxol-5-ylmethanol with acyl chloride. The results showed that the yield of the compounds ranged from 61.6 to 69.7%. In silico molecular docking studies with CXCR4 indicated that E1-E4 had anti-inflammatory potential. Meanwhile, pharmacokinetic and toxicity predictions using pKCSM and Protox showed that E1-E4 complied with Lipinski's rule, with good bioavailability and very low toxicity (LD50 >2000 mol/kg). Despite these results, further in vitro and in vivo studies are needed to support the predictions.

Graphical Abstract

Synthesis, molecular docking with CXCR4 and pharmacokinetic/toxicity prediction study of new analogs myristicyl ester

Keywords

Synthesis
analogs myristicyl ester
molecular docking
pharmacokinetic

Subjects

Chemical Review and Letters
Volume 8, Issue 6 - Serial Number 6
November and December 2025
Pages 1169-1178

XML
PDF 599.9 K
Supplementary File
1675-Supp.pdf

  • Receive Date 11 August 2025
  • Revise Date 20 September 2025
  • Accept Date 26 September 2025

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