Exploration of phytochemicals for inhibition of monoamine oxidase-A induced cancer using molecular docking studies.

Monoamine oxidase A (MAO-A), an enzyme found on outer mitochondrial membrane, catalyzes the oxidative deamination of biogenic amines. Recently, it has been studied that MAO-A have a role in the cancer progression by elevating the generation of Reactive oxygen species (ROS) and by promoting epithelial to mesenchymal transition (EMT) through activation of Vascular endothelial growth factor (VEGF) and its co-receptor neuropilin-1. In this study, an attempt has been made to identify new lead candidates for inhibiting the MAO-A induced initiation and progression of cancer by using molecular docking method. For this purpose, 967 phyto-chemicals from African medicinal plants (AfroDb) were docked gainst the MAO-A (PDB ID: 2Z5X) using Molegro Virtual Docker (MVD) software. MVD calculates the binding energies of target enzyme and ligands at lowest energy conformations by using the piecewise linear potential (PLP) scoring functions. Evaluation of docking studies suggests that compounds Quercetin (ZINC03869685), Apigenin (ZINC03871576), Luteolin (ZINC18185774), [(2R,3S,4R,5S) 3,4,5 trihydroxytetrahydropyran-2-yl]methyl (ZINC14422042) and Scutellarein (ZINC05842416) are docked with highest MVD score -104.412 kcal/mol, -100.189 kcal/mol, -98.5797 kcal/mol, -98.1878 kcal/mol, -97.5296 kcal/mol respectively, therefore, can effectively inhibit MAO-A enzyme and can serve a role as potential lead compounds for developing new drugs for the suppression of cancer.

Ligand based screening of chemical constituents from African medicinal plants for the identification of MAOB inhibitors.

Ligand based virtual screening (LBVS) is based on the hypothesis that similar structures have similar biological functions. In this research paper, ligand based virtual screening has been performed in order to predict the inhibitors for monoamine oxidase (MAO-B), an enzyme specifically involved in the metabolism of non-hydroxylated amines such as benzylamine and beta-phenylethylamine (PEA), thus, could be the target to treat various neurodegenerative disorders like Parkinson's disease. For this purpose, Afro Database, a subset of ZINC natural compound database has been screened using Random Forest Modeling (RF). For the training of RF model, 36 reference molecules, the known inhibitors of MAO have been collected from Duke's phyto-chemical and ethno-botanical database. As an outcome of this screening, 31 compounds out of 968 compounds from Afro Database (compounds from African medicinal plants) are predicted to be active as MAO-B inhibitor, Out of the 31 predicted active compounds, Norlichexanthone (ZINC05765089) is predicted to be most active against MAO-B with highest RF score 0.795181, along with the other top hits, could be the putative drug candidates for the prevention/ treatment of Parkinson's disease.

Antimicrobial polyphenols from small tropical fruits, tea and spice oilseeds.

The polyphenolic fractions of fruits: Terminalia catappa, Carissa carandas, Ziziphus nummularia; spice oilseeds: thymol, mustard, fenugreek and poppy seeds; and herb: green and black teas were analyzed for their total phenolics, flavonoids and antimicrobial potential. All fractions from fruits, except anthocyanin of C. carandas, displayed substantial antibacterial activity in accordance to their phenolic contents, the difference in activity being quite significant (p < 0.05), highest for T. catappa (minimum inhibitory concentration, MIC: 7.8-1000 microg/mL) and lowest for C. carandas (MIC: 62.5-1000 microg/mL). With few exceptions, both green and black teas' fractions inhibited the tested strains, however, green tea fractions (MIC: 15.63-125 microg/mL) were more active than black (MIC: 31.25-1000 microg/mL) and neutral were more active than their corresponding acidic fractions. Oil fractions of all oilseeds were found to be more active than their polyphenolic fractions, their antibacterial action decreased in the order thymol > mustard > fenugreek > poppy seeds (p < 0.05). Though the fruits used for the study are underutilized and have been emphasized for processed products, they may potentially be important to fight against pathogenic bacteria in view of their MICs. The teas and oilseeds, though a small part of total food intake, are more functional and active against the tested bacterial species and may find potential applications in therapeutics and food preservation.