Manuscript Title:

IN SILICO ANALYSIS AND ADMET PREDICTION OF CINNAMON COMPOUNDS ON PPARΑα/γ RECEPTOR FOR SEARCHING ANTI-DIABETIC DRUG CANDIDATES

Author:

MOUNIR HAMMOUDI, KHALED OTMANINE, BRAHIM FERAOUN

DOI Number:

DOI:10.17605/OSF.IO/N96ZY

Published : 2023-07-10

About the author(s)

1. MOUNIR HAMMOUDI - Laboratory of Biomaterials and Transport Phenomena (LBMPT), University of Medea, Medea, Algeria.
2. KHALED OTMANINE - Bio-Resources Naturelles Locales (LBRN), Chlef University, Faculty of Technology, Department of Process Engineering, Chlef, Algeria.
3. BRAHIM FERAOUN - Laboratories Eau-Environment (LEE), Faculty of Technology, Chlef, Algeria.

Full Text : PDF

Abstract

Diabetes is one of the leading causes of death, and while there are currently anti-diabetic drugs available, they do not always work optimally due to reported side effects and resistance. The objective is to identify compounds from Cinnamomum loureiroi with the highest anti-diabetic activity and the lowest toxicity than Metformin Hydrochloride. The study conducted an in silico analysis of six compounds extracted from Cinnamomum loureiroi. The essential oil from cinnamon was extracted through steam distillation and analyzed using GC-MS. The compounds were then subjected to drug-likeness prediction using DruLiTo and ADMET prediction to evaluate absorption, distribution, metabolism, excretion, and toxicity using pkCSM online. Molecular docking was performed using the AutoDock 4.2.6 program to target PPARα/γ, and the results were visualized using Discovery Studio Visualizer softwar. The obtained data revealed that DL-Limonene exhibited a strong binding affinity to PPARα/γ with a free energy of binding (ΔG) of -7 kcal/mol and an inhibition constant (Ki) of 7182 nm. The study's findings suggest that compounds derived from Cinnamomum loureiroi hold promise as potential candidates for anti-diabetic drugs, with DL-Limonene identified as the most promising candidate.


Keywords

Cinnamomum loureiroi, Drug-likeness, GC-MS, Molecular Docking, PPARα/γ, Pharmacokinetics.