logo
Search
In Silico Evaluation and ADMET Profiling of Phytochemicals from Diodia sarmentosa as Potential Anti-Fibroid Agents

DOI: https://doi.org/jobasr

Okoro C. A.

Ezejiofor T. I. N.

Mgbemena I. C.

Ezeji E. U.

Information

For Readers For Authors For Librarians

Announcement

A Publication of the Faculty of Physical Sciences, Federal University Dutsin-Ma, Dutsin-Ma, Katsina State, Nigeria.
Abstract
Uterine fibroids remain the most common benign gynecological tumours and a major cause of infertility among females of reproductive age. Diodia sarmentosa (DS) is traditionally used in African ethnomedicine for the treatment of uterine fibroids, with experimental studies validating its anti-fibroid effects in animal models. However, its bioactive compounds and molecular mechanisms remain poorly understood. Fourteen phytoconstituents were identified from DS extract using HPLC-UV. The phytochemical structures were retrieved from PubChem, while target proteins: progesterone, estrogen, and gonadotropin-releasing hormone 1 (GnRH1) receptors were obtained from the Protein Data Bank. Molecular docking was performed using PyRx. Control ligands included ulipristal acetate, estradiol, and elagolix for the progesterone, estrogen, and GnRH1 receptors, respectively. Post-docking analyses were performed using PyMol and Biovia Discovery Studio, and ADMET profiling via SwissADME and DataWarrior. Among twelve identified hits, quercetin (-8.7 kcal/mol), spirostanol (-8.0 kcal/mol), and 7-hydroxycoumarin (-6.9 kcal/mol) showed the strongest binding affinities for the progesterone, GnRH1, and estrogen receptors, respectively. Several phytochemicals demonstrated dual targeting of progesterone and estrogen receptors, while spirostanol uniquely interacted with both GnRH1 and estrogen receptors. These dual-target interactions suggest possible synergistic mechanisms among the phytochemicals, potentially underlying the traditional efficacy of DS in fibroid management. In silico ADMET profiling identified spirostanol with pharmacokinetic and safety properties comparable to the standard drug ulipristal acetate. This study provides scientific support for the ethnomedicinal use of DS and highlights its phytochemicals as promising scaffolds for potential anti-fibroid drug development, warranting further optimization and experimental validation for oral therapeutic application.
References
PDF