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Research Article

Molecular Docking and ADMET Profiling of Pimenta Dioica Bioactives: Targeting Carboxylesterase 1

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Received 07 Feb 2024, Published online: 30 May 2024
 

ABSTRACT

The study explored the chemical composition, antioxidant activity, and potential antihyperlipidemic effects of Allspice (Pimenta dioica) leaf essential oil. The oil yield from hydro-distillation was 1.61 ± 0.35% (v/w), with major compounds identified by GC-MS analysis as eugenol (72.06 ± 3.93%), β-pinene (9.29 ± 3.33%), chavicol (6.95 ± 0.6%), limonene (3.05 ± 0.71%), and 3-octenol (1.55 ± 1.07%). The oil’s antioxidant activity (426 ± 3.5 mg TE g−1) was attributed to polyphenols. It also reduced porcine pancreatic lipase activity, suggesting potential in managing dietary lipids. Molecular docking showed strong binding to CES1, with eugenol, limonene, β-pinene, and octenol outperforming the control (probucol). ADME-Tox predictions indicated favorable pharmacological profiles with controlled lipophilicity and toxicity.

Acknowledgments

We thank the Director, CSIR-Central Food Research Technological Research Institute, AcSIR and the Head of the Department of Plantation Products, Spices and Flavor Technology for providing constant support. The author, Ms. Shikku Premachandran M. would like to thank the University Grant Commission [521(CSIR-UGC NET JUNE 2018)], India, for the award of a research fellowship. This study was carried out under, CSIR-CFTRI MLP-270 project. The authors would also like to thank the Central Instrument Facility, CSIR-CFTRI, Mysore, for their sincere help and support. In addition, the authors would like to thank the Vellore Institute of Technology, Vellore, India, for providing the necessary research facilities and encouragement to carry out this work.

Disclosure Statement

No potential conflict of interest was reported by the author(s).

Data Availability Statement

Available from the corresponding author on reasonable request.

Human and Animal Participants

This article does not contain any studies with human or animal subjects.

List of Abbreviations

ABTS+=

2,2-azinobis (3-ethylbenzothiazoline-6-sulfonic acid

ADMET=

Adsorption, Digestion, Metabolism, Excretion and Toxicity

ATR-FTIR=

Attenuated Total Reflectance- Fourier transform infrared spectroscopy

BBB=

Blood-brain barrier

CES 1=

Carboxylesterase1

CK-MB=

Creatine kinase myocardial band

CYP=

Cytochrome P inhibitors

DMSO=

Dimethyl sulfoxide

E.O=

Essential oil

FRAP=

Ferric reducing/antioxidant power

GC-MS=

Gas chromatography-mass spectrometry

GC/FID=

Gas chromatography with flame ionization detector

HTVS=

High throughput virtual screening

LDL=

Low-density lipoprotein

LDH-L=

Lactate dehydrogenase

P – gps=

P glycoprotein substrate

VLDL=

Very low-density lipoprotein

TAC=

Total Antioxidant Activity

TPSA=

Topological surface area

QT=

Q wave

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