Synthesis, molecular docking with CXCR۴ and pharmacokinetic/toxicity prediction study of new analogs myristicyl ester

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 ۷-methoxy-benzo[d][۱,۳]dioxol-۵-ylmethyl butanoate (E۱), ۷-methoxy-benzo[d][۱,۳]dioxol-۵-ylmethyl isobutanoate (E۲), ۷-methoxy-benzo[d][۱,۳]dioxol-۵-ylmethyl pentanoate (E۳), and ۷-methoxy-benzo[d][۱,۳]dioxol-۵-ylmethyl isopentanoate (E۴) were prepared from the reaction between ۷-methoxy-benzo[d][۱,۳]dioxol-۵-ylmethanol with acyl chloride. The results showed that the yield of the compounds ranged from ۶۱.۶ to ۶۹.۷%. In silico molecular docking studies with CXCR۴ indicated that E۱-E۴ had anti-inflammatory potential. Meanwhile, pharmacokinetic and toxicity predictions using pKCSM and Protox showed that E۱-E۴ complied with Lipinski's rule, with good bioavailability and very low toxicity (LD۵۰ >۲۰۰۰ mol/kg). Despite these results, further in vitro and in vivo studies are needed to support the predictions.

کلیدواژه ها:

Synthesis ، analogs myristicyl ester ، Molecular docking ، pharmacokinetic