An Integrated Analysis of Network Pharmacology, Molecular Docking, and Experiment Validation to Explore the New Candidate Active Component and Mechanism of Cuscutae Semen-Mori Fructus Coupled-Herbs in Treating Oligoasthenozoospermia

Abstract

Purpose: One of the most common types of male infertility is recognized as oligoasthenozoospermia (OA), characterized by low sperm count and quality in males. As a traditional Chinese medicine (TCM), Cuscutae Semen-Mori Fructus coupled-herbs (CSMFCH) has been known to act a curative effect on OA for thousands of years. Nevertheless, the substantial basis and molecular mechanism of CSMFCH in treating OA remain elusive. Methods: Herein, an integrated approach, including network pharmacology, molecular docking, and experiment validation, was utilized to reveal the new candidate active component and mechanism of CSMFCH in treating OA. Results: The results show that kaempferol is the most significant bioactive component of CSMFCH on OA. The mechanism and targets of CSMFCH against OA are relevant to hormone regulation, oxidant stress, and reproductive promotion. In order to validate network pharmacology results, molecular docking and experiment validation were conducted. In detail, molecular docking was employed to verify the strong binding interactions between kaempferol and the core targets. UHPLC-Q-Orbitrap-MS was used to identify kaempferol in the CSMFCH extract. In vitro and in vivo experiments further proved CSMFCH and kaempferol could enhance the mouse Leydig (TM3) and mouse Sertoli (TM4) cell viability, improve the male reproductive organ weights, sperm quality, and decrease testis tissue damage in the OA mouse model induced by CP. Conclusion:Our results not only identify the new candidate active component of CSMFCH in treating OA but also provide new insights into the mechanisms of CSMFCH against OA.

Experimental validation and molecular docking to explore the active components of cannabis in testicular function and sperm quality modulations in rats

“…Androgens act via AR, and its signaling in the testis is required for spermatogenesis [59]. The high binding energies of androgen receptor-quercetin or kempferol complexes could be a predictor of the mechanism for improved testicular function and sperm quality, according to the study, which also backed up a previous study that found kaempferol could improve mouse Leydig and Sertoli cell viability, male reproductive organ weights, and sperm quality [60].…”

Treatment progress of cryptozoospermia with Western Medicine and traditional Chinese medicine: A literature review

“…In recent years, there has been an increasing number of clinical studies on TCM , 76 , 77 , 78 and randomized controlled trials 79 , 80 , 81 have also been carried out one after another, which achieved certain effects and were increasingly recognized by Western Medicine. Therefore, the TCM decoction plays an important role in improving the number of sperm.…”

“…Therefore, the TCM decoction plays an important role in improving the number of sperm. In the fields of network pharmacology, 78 , 82 animal experiments, 81 , 83 , 84 and human experiments, 79 , 80 , 85 , 86 it could be used as a potential development object for cryptorzoospermia.…”

Elucidating the anti-hypertensive mechanisms of Uncaria rhynchophylla-Alisma plantago-aquatica L: an integrated network pharmacology, cluster analysis, and molecular docking approach

“…Bioactive components of UR-AP were identified using the TCMSP (http://tcmspw.com/tcmsp.php) (Ru et al, 2014), TCMID (http://119.3.41.228:8000/tcmid/) (Huang et al, 2018), and DCABM-TCM (http://bionet.ncpsb.org.cn/dcabm-tcm/) (Liu et al, 2023). The ADME model, alongside published literature (Bai et al, 2021a;Bai et al, 2021b;Zhai et al, 2021;Liu et al, 2022), guided the setting of thresholds for oral bioavailability (OB) ≥ 30% and drug-likeness (DL) ≥ 0.18 to screen for bioactive components.…”