Analysis of the Chemical Constituents of Xylopia Aethiopica targeting the Progesterone Receptors for inhibiting the growth of Uterine Leiomyoma in-Silico approach

Abstract

Background: Uterine leiomyoma also known as uterine fibroid is a disease that is characterized by a growth in the uterus of a woman especially during the child bearing age.

Objectives: The present work involves the extraction of the active chemical constituents of Xylopia aethiopica and the investigation of their anti-fibroid activities through molecular docking.

Method: Fourier transform infrared spectroscopy (FTIR) and gas-chromatography mas spectrophotometry (GC-MS) experiments were  used to identify the chemical constituents of ethanol extract of Xylopia aethiopica fruits, Computational molecular docking method was used to estimate the fibroid growth inhibiting property of the chemical constituents, density functional theory was used to calculate the  molecular structures of the three constituents with the highest binding affinities and their drug-like properties, Pharmacokinetics, and pharmacodynamics properties were estimated using Absorption, Distribution, Metabolism, Elimination and Toxicity (ADMET) Screening methods.

Results: The GC-MS experiments revealed some constituents which are associated with medicinal properties. -1 The molecular docking  result showed that Spathulenol showed a good binding score (-8.4 k cal mol ) which is -1 very close to the control (Norethindrone: -8.5  kcal mol ). The density functional theory calculations and ADMET behaviors revealed that the extract constituents showed good drug  activities, none was carcinogenic. 

Conclusion: The results obtained showed that compounds contained in Xylopia aethiopica could be  good candidates for fibroid growth inhibition.