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The toxicity effect of Chanca piedra (Phyllanthus niruri)leaves extract was studied on albino rats. Rats were divided into four groups, four per group. Group 1 received water and feeds only, whileonly. Groups 2, 3, and 4 were administered doses of the extract 200 mg/kg, 400 mg/kg, and 800 mg/kg body weight respectively. Parameters studied were indices of liver and kidney function. Results showed that final body weight, serum, AST, ALP, urea, Creatinine, and some electrolytes were not affected by the administration of the different doses of the extract. ALT significantly increased by administration of 200 mg/kg and 400 mg/kg of the extract when compared with the control. Besides, there was asignificant increase in the level of K+ (P>0.05) at the dose of 200mg/kg body weight of the extract. Similarly, Na+ was also significantly increased by the administration of the extract (400 mg/kg and 800 mg/kg). These increases observed may be due to the certain phytochemicals present in the extract. The longer administration of the extract could likely not to be safe. [ABSTRACT FROM AUTHOR]

In this work, a novel crystal, (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one ( E-BSP ) was synthesized via Knoevenagel condensation of benzaldehyde and (E)-6-(4-methoxystyryl)-4,5-dihydropyridazin-3(2H)-one. The molecular structure of E - BSP was confirmed by using FT-IR, 1 H-NMR, 13 C-NMR, UV-vis, ESI-MS, TGA/DTA thermal analyses and single crystal X-ray diffraction. The DFT/B3LYP methods with the 6-311++G(d,p) basis set were used to determine the vibrational modes over the optimized structure. Potential energy distribution (PED) and the VEDA 4 software were used to establish the theoretical mode assignments. The same approach was used to compute the energies of frontier molecular orbitals (HOMO-LUMO), global reactivity descriptors, and molecular electrostatic potential (MEP). Additionally, experimental and computed UV spectral parameters were determined in methanol and the obtained outputs were supported by FMO analysis. Molecular docking and molecular dynamics (MD) simulation analyses of the E-BSP against six proteins obtained from different cancer pathways were carried out. The proteins include; epidermal growth factor receptor (EGFR), Estrogen receptor (ERα), Mammalian target of rapamycin (mTOR), Progesterone receptor (PR) (Breast cancer), Human cyclin-dependent kinase 2 (CDK2) (Colorectal cancer), and Survivin (Squamous cell carcinoma/Non-small cell lung cancer). The results of the analyses showed that the compound had less binding energies ranging between -6.30 to -9.09 kcal/mol and formed stable complexes at the substrate-binding site of the proteins after the 50 ns MD simulation. Therefore, E-BSP was considered a potential inhibitor of different cancer pathways and should be used for the treatment of cancer after experimental validation and clinical trial.Communicated by Ramaswamy H. Sarma.