A network pharmacology-based approach to explore the potentials of Saluang belum (Luvunga sarmentosa) in the male human reproductive system
DOI:
https://doi.org/10.46542/pe.2024.246.5058Keywords:
Luvunga sarmentosa, Molecular docking, Molecular dynamic, Pregnane X receptor, Protein interactionAbstract
Background: Saluang belum's root (Luvunga sarmentosa) is one of the local plants in Central Kalimantan and is used by the Dayaknese to increase sexual activity. In previous research, L. sarmentosa root extract compounds have been characterised, but the bioactivity of each on male fertility has not been studied.
Objective: To use bioinformatics to study the effects and mechanisms of molecular compounds of L. sarmentosa extract on the biological system of the male fertility complex.
Methods: Network pharmacology methods were used to determine target essentially functional proteins in biological system networks. The molecular mechanism of L. sarmentosa compound activity was analysed using molecular docking and dynamic simulation software such as Autodock 4 and MOE.
Result: The network pharmacology analysis showed that the Pregnane X receptor (PXR) protein contributed essentially to male reproductive biological functions. Based on the molecular docking simulations of PXR, 6-phenyl-3,4-dihydro-1H-1,4,5-benzotriazocin-2-one was the best. Pharmacological and toxicity parameters also showed that this compound had good characteristics. In addition, the molecular dynamics simulations showed that the best compounds could maintain complex interactions with PXR based on the resulting RMSD values.
Conclusion: The compound 6-phenyl-3,4-dihydro-1H-1,4,5-benzotriazocin-2-one had the most potential as a PXR inductor. This compound also had a better activity than the standard inductor.
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