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The present study evaluated the antioxidant and anti-inflammatory properties of Cleome arabica (CA) fruit extract against bisphenol A (BPA)-induced ovarian injury in female Wistar rats. The antioxidant activity was estimated by the total antioxidant capacity (TAC) and superoxide radical (NBT) content. For the in vivo analyses, 24 animals were divided into the following 4 groups: the control group; the BPA group (50 mg/kg BW BPA for 30 days); the BPA + CA group (50 mg/kg BW BPA and 50 mg/kg BW CA); and the CA group (50 mg/kg BW CA). The in vitro results demonstrated that CA exhibited strong antioxidant activity and scavenged O2•− radicals.. Pharmacokinetic properties were also explored, reflecting the physiological dynamics of the five active molecules (quercetin, catechin, kaempferol, rosmarinic acid, and naringenin). The in vivo findings revealed a significant increase in body weight associated with a significant increase in plasma C-reactive protein (CRP), proinflammatory cytokines (IL-1, IL-6, and TNF-α), and testosterone levels (p < 0.01). In addition, ovarian histological disruption was observed. However, co-administration of CA extract significantly improved ovarian histological integrity and attenuated inflammatory and androgenic disturbances. Moreover, in silico investigations showed that CA compounds interacted more strongly with the active sites of IL-1β, IL-6, or TNF-α. The best binding energy was observed between catechin (five H-bonds) and IL-1β and IL-6, at −6.0 and −6.1 kcal/mol, respectively, and between rosmarinic acid (four H-bonds) and TNF-α, at −6.4 kcal/mol. The present study supports the use of Cleome arabica in the treatment of infertility for female polycystic ovary syndrome (PCOS) patients. [ABSTRACT FROM AUTHOR]

Breast cancer is the most prevalent cause of cancer-related deaths worldwide, and mortality rates are on the increase. This study aims to evaluate the potential of bioactive compounds from Clibadium surinamense L. leaves as inhibitors of AKT1 protein interactions, which play a crucial role in tumor growth mechanisms. Leaves of Clibadium surinamense L., obtained from Padangsidimpuan, North Sumatra, were extracted using methanol at a ratio of 1:20 for 48 h. The resulting extract was analyzed using Gas Chromatography-Mass Spectrometry (GC-MS) to identify the bioactive compounds. Drug likeness was then assessed according to Lipinski's rules, and molecular docking analysis was performed using Autodock Vina. GC-MS results identified 11 bioactive compounds, including 2-Cyclopenten-1-one and Hexadecanoic acid, methyl ester. Of the 8 compounds evaluated, 6 met the criteria for drug candidates. Molecular docking analysis revealed significant interactions between the bioactive compounds and the AKT1 protein. These findings suggest that bioactive compounds from Clibadium surinamense L. have potential as AKT1 interaction inhibitors, which could enhance cancer treatment mechanisms. This research paves the way for further studies on the therapeutic applications of these compounds in breast cancer treatment. [ABSTRACT FROM AUTHOR]

• Synthesis of a Functionalized Novel Quinoline Derivative, (E)-N-phenyl-4-((quinolin-3-ylmethylene)amino)aniline. • 3D molecular structure was characterized using SCXRD and FT-IR, NMR, and UV–Vis. • The DFT theoretical results were compared with the experimental results. • The Hirshfeld surface study was employed to investigate the intermolecular interaction. • Docking study by AutoDock Vina and AutoDock Tools. This study involves the synthesis of a functionalized novel quinoline derivative, (E)-N-phenyl-4-((quinolin-3-ylmethylene)amino)aniline (PQA). The structure of PQA has been elucidated by several techniques, including SCXRD, NMR (1H and 13C), UV–Vis, and FT-IR. Theoretical investigations supporting the experimental findings employed density functional theory (DFT) using the B3LYP/6-311G(d,p) basis set. All theoretical outcomes for PQA agree well with the experimental consequences. The molecular electrostatic potential (MEP), energy gap (E gap), and nonlinear optical (NLO) response have been calculated and analyzed for PQA. The Hirshfeld surface (HS) investigation was employed to specify the intermolecular interactions occurring within the targeted molecule PQA. The drug-likeness was assessed utilizing the SwissADME, while AutoDock Vina was used to dock PQA with the esterase (AChE and BChE receptors). The docking outcomes were then pictured in Discovery Studio. [Display omitted] [ABSTRACT FROM AUTHOR]