In-silico and network pharmacology analysis of Mimosa invisa phytochemicals against testicular inflammation

Abstract

Testicular inflammation (orchitis) is a major reproductive health challenge globally, often arising from viral, bacterial, or parasitic infections. Mimosa invisa , a member of the Fabaceae family, is known for its bioactive compounds with anti-inflammatory and antimicrobial properties. This study employed in-silico and network pharmacology approaches to elucidate the molecular mechanisms of M. invisa phytochemicals against testicular inflammation. Phytochemical and target data were retrieved from the PubChem, GeneCards, and SwissTargetPrediction databases. The intersection of phytochemical targets with orchitis-associated genes identified 61 overlapping targets. Protein-protein interaction (PPI) and Gene Ontology (GO) analyses highlighted key inflammation-related pathways; TNF and NF-κB signaling. Molecular docking studies revealed that Alpha-Amyrine and Beta-Amyrin exhibited the strongest binding affinities to TNF; -10.8 and -10.0 kcal/mol, respectively, surpassing other compounds such as Lupeol and Betulinic acid. Molecular dynamics simulations (100ns) demonstrated stable TNF-ligand complexes, with Beta-Amyrin showing greater conformational stability while Alpha-Amyrine exhibited higher binding free energy of -49.96 kcal/mol. ADME/T analysis confirmed favorable pharmacokinetic profiles of low toxicity, and good oral absorption potential for most compounds. These findings suggest that M. invisa phytochemicals, particularly Alpha-Amyrine and Beta-Amyrin, has the potential to exact anti-inflammatory effects through modulation of TNF-mediated pathways. The study provides a strong computational basis for future in vitro and in vivo validation of M. invisa as a potential therapeutic candidate for managing testicular inflammation.