Anticancer Potential of Dendritic Poly(aryl ether)-Substituted Polypyridyl Ligand-Based Ruthenium(II) Coordination Entities.

This paper studies the anticancer potency of dendritic poly(aryl ether)-substituted polypyridyl ligand-based ruthenium(II) coordination entities. The dendritic coordination entities were successfully designed, synthesized, and characterized by different spectral methods such as Fourier transform infrared (FTIR), 1H and 13C- NMR, and mass spectrometry. Further, to understand the structure and solvation behavior of the coordination entities, we performed all-atom molecular dynamics (MD) simulations. The behavior, configuration, and size of the coordination entities in DMSO and water were studied by calculating the radius of gyration (Rg) and solvent-accessible surface area (SASA). The MTT assay was used to assess the in vitro cytotoxicity of all of the coordination entities against cancerous A549 (lung cancer cells), MDA MB 231 (breast cancer cells), and HepG2 (liver cancer cells) and was found to be good with comparable IC50 values with respect to the standard drug cisplatin. The coordination entities exhibited dose dependence, and the highest activity was shown against HepG2 cell lines in comparison to the other cancer cell lines. In addition, fluorescence staining studies, such as AO/EB, DAPI, and cell death analysis by PI staining, were performed on the coordination entities to understand the apoptosis mechanism. Furthermore, reactive oxygen species (ROS) and mitochondrial membrane potential (MMP) assays confirmed apoptosis in cancer cells via the mitochondrial pathway. The DNA fragmentation assay was done followed by molecular docking analysis with DNA executed to strengthen and support the experimental observations.

GC-MS analysis, antidiabetic and antioxidant activity of methanolic extract of pluteus cervinus: an in vitro and in silico approach.

Pluteus cervinus is a mushroom species that demands a systematic study of its medicinal values. This study aims to explore the mycochemical contents of Pluteus cervinus extract, and evaluate their anti-diabetic and antioxidant potency. Twelve organic compounds were identified using Gas Chromatogram-Mass Spectroscopy(GC-MS) analysis of the methanolic extract. All the mycochemicals identified were evaluated for their drug-likeness, pharmacokinetics and bioactivity using admetSAR and molinspiration webservers. The extract was evaluated for the inhibitory effect of α-amylase and DPPH free radical scavenging ability. To further support the anti-diabetic and antioxidant characteristic, in silico molecular docking analysis was done for all the identified mycochemicals. It was found that, 2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)-tetrahydropyran-4-ylmethyl]-acetamide, one of the compounds in the extract shares structural similarity and comparable docking binding energy with natural α-amylase inhibitor. Further, the 2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)-tetrahydropyran-4-ylmethyl]-acetamide also showed high binding energy with Human peroxiredoxin 5 and has a structural relationship with natural antioxidants containing tetrahydropyran derivatives.

Identification, ADMET evaluation and molecular docking analysis of Phytosterols from Banaba (Lagerstroemia speciosa (L.)Pers) seed extract against breast cancer.

Lagerstroemia speciosa (L.) Pers., (Lythraceae), commonly called Banaba, is a native plant of Southeast Asia and is widely used in the treatment of diabetics, obesity, kidney diseases, and other inflammatory disorders. L. speciosa consists of several phytoconstituents like glycosides, flavones, corosolic acid, ellagic acids, triterpenes, tannins, which are reported to be present in leaves, stem, flowers, fruit, bark, and roots. This paper presents an investigation on the binding interaction of phytosterols derivatives identified from the ethanolic extract of Lagerstroemia speciosa seeds against breast cancer target protein. The ethanolic extracts Lagerstroemia speciosa seeds were analyzed via GC-MS for the identification of their chemical constituent. In silico methods are adopted to predict ADME parameters, pharmacokinetic properties, drug-likeliness, and acute toxicity of the identified phytosterols molecules. Molecular docking analysis of the phytosterols was performed against three breast cancer targets. A total of 29 compounds were identified from the extract by GC-MS analysis, among which four phytosterols derivatives namely cholesterol margarate, 7-dehydrodiosgenin, Stigmastan-3,5-diene, and γ-sitosterol have been considered for the present study. These phytosterols are identified as non-toxic, non-carcinogenic, and non-mutagenic. Molecular docking studies reveal the extent of molecular interaction with breast cancer targets. The outcomes of the investigation suggest that the phytosterols obtained from the ethanolic seed extract of Lagerstroemia speciosa could act as a promising candidate against breast cancer.