In this paper, the ability of organic reagents such as the succinate, oxalate, maleate, fumarate, adipate, glutarate, suberate, and pimelate anions in separation of different enantiomer form of tiletamine compound (R&S) is investigated using the density functional theory method (DFT). Our findings showed that the conglomerate crystal of tiletamine is formed in the presence of succinate, oxalate, fumarate, and maleate organic reagents. Moreover, the racemic mixture of tiletamine is formed in the presence of adipate, glutarate, suberate, and pimelate anions. According to the thermodynamic parameters of tiletamine-organic anion interactions, it is revealed that, in comparison to chloroform, internal thermal energy, enthalpy, and Gibbs free energy become more positive in the presence of ethanol and water solvents indicating the enfeeble effect of solvent polarity on enantiomer separation. Also, it should be noted that the existence of carbon chain lengths greater than three atoms in the organic anion is not suitable for enantiomeric separation. The natural bond orbital (NBO) and Atom In Molecules (AIM) results show that tiletamine nitrogen atom is the primary site of interaction with the oxalate, succinate, fumarate, and maleate anions.

Polycyclic aromatic hydrocarbons (such as, anthracene, benzo [a] pyrene and so on) are non-polar, hydrophobic compounds, which are not ionized. They are only slightly soluble in water. They are very dangerous compounds in the environment. The single-walled carbon nanotube (SWNT) is used for removal and conversion of anthracene to low-risk products. In this study, electron transfer between anthracene and SWNT (8, 8) is evaluated through density functional approach at the level of B3LYP/6-31G. The calculation of the electronic properties shows that SWNT is very sensitive to the presence of anthracene molecule. The HOMO/LUMO and gap energy (Eg) changes were considerable. According to the calculated thermodynamic parameters through the DFT method, it is expected that SWNT be a candidate in the elimination of anthracene as well as a gas sensor for its detection and conversion. Regarding the thermodynamic results, the absorption of pollutant on nano-surface of SWNT is exothermic and spontaneous. The results show that the pollutant can be reduced or eliminated from the environment by single-walled carbon nanotubes.

Ovarian cancer remains a leading cause of gynecological cancer mortality due to late diagnosis and limited therapeutic options. Fructus Ligustri Lucidi (FLL), a traditional Chinese medicinal herb, exhibits multiple pharmacological activities, but its anti-ovarian cancer potential remains underexplored. A network pharmacology approach integrating TCMSP, SuperTCM, GeneCards, and STRING databases identified potential FLL bioactives and their ovarian cancer-related targets. Cytoscape and CytoHubba revealed key hub genes. GO and KEGG enrichment analyses were performed to elucidate biological pathways. Molecular docking assessed binding affinities of phytoconstituents with HSP90AA1, SRC, and STAT3. TIMER and GEPIA evaluated gene expression, immune infiltration, and survival relevance. Finally, in vitro analyses, including MTT, Annexin V/PI staining, and Western blotting, validated FLL’s cytotoxic and molecular effects on SKOV3 ovarian cancer cells. Results: Seven active FLL compounds were identified, targeting 162 intersecting genes, including HSP90AA1, SRC, and STAT3. KEGG enrichment highlighted the PI3K-Akt and MAPK signaling pathways. Molecular docking revealed high binding affinities of phytochemicals with hub targets. TIMER analysis indicated that SRC and STAT3 expression correlate with reduced immune infiltration. GEPIA showed upregulation of SRC and STAT3 in tumors and stage-specific expression, though not prognostic. In vitro, FLL reduced SKOV3 viability and induced both early and late apoptosis. Western blotting showed dose-dependent suppression of HSP90AA1 (88% to 12%), SRC (80% to 43%), and STAT3 (66% to 43%) expression. FLL exhibits multi-targeted anti-ovarian cancer effects through modulation of key oncogenic pathways and genes. These findings support its potential as a natural therapeutic agent for ovarian cancer management.