Pharmacognostic, GC-MS, and In Silico Molecular Docking Studies of Phytoconstituents from Urtica dioica and Zanthoxylum armatum for Male Antifertility Potential.

Abstract

Background: Research on non-hormonal alternatives to traditional methods of male contraception has been prompted by the growing world population as well as the need for effective and reversible treatments. This study aimed to examine the possible antifertility potential of two medicinal herbs, i.e., Urtica dioica and Zanthoxylum armatum, that have been utilized for centuries in different cultures.

Methodology: A thorough pharmacognostical analysis was carried out to identify the ingre-dients of these plants. The phytoconstituents from Urtica dioica aqueous 96% methanolic leaf extract and Zanthoxylum armatum fruit essential oil were subjected to in silico molec-ular docking screening. The phytoconstituents were profiled using GC-MS analysis. To in-vestigate how these phytoconstituents interact with important proteins involved in male fer-tility and identify potential candidates for the development of a plant-based oral contracep-tive for men, further in silico molecular docking (receptor protein ID of 7FIH (3.20 Å), 7BPR (1.95 Å), and 2Q7J (1.90 Å) ) experiments were carried out.

Results: The GC-MS analysis revealed a wide variety of bioactive chemicals. Promising interactions between the discovered phytoconstituents and specific protein targets were found by the in silico molecular docking investigation, indicating the possibility of antifertil-ity effects.

Conclusion: The results of this study demonstrate the medicinal use of these plants and provide the basis for the development of novel male contraceptive medicines and their fur-ther experimental validation.