Bioactive molecules

The present investigation was carried out to determine the possible bioactive components of tuber of Ruellia tuberosa L. (Acanthaceae) using GC-MS analysis. Twenty five compounds were identified. The prevailing compounds in the ethanol extract of tuber of R. tuberosa were Lupeol (68.14%), Stigmasterol (8.89%), á-Sitosterol (3.99%), Sucrose (2.24%), Cholest-5-ene, 3-bromo-, (3á- (2.24%), Octadecane, 2-methyl- (2.10%), Nonadecane, 2-methyl- (1.93%), Eicosane, 2-methyl- (1.79%) Heptacosane (1.43%) and Heptacosane (1.29%).

In the drug discovery process, accurate methods of computing the affinity of small molecules with a biological target are strongly needed. This is particularly true for molecular docking and virtual screening methods, which use approximated scoring functions and struggle in estimating binding energies in correlation with experimental values. Among the various methods, MM-PBSA and MM-GBSA are emerging as useful and effective approaches. Although these methods are typically applied to large collections of equilibrated structures of protein-ligand complexes sampled during molecular dynamics in water, the possibility to reliably estimate ligand affinity using a single energy-minimized structure and implicit solvation models has not been explored in sufficient detail. Herein, we thoroughly investigate this hypothesis by comparing different methods for the generation of protein-ligand complexes and diverse methods for free energy prediction for their ability to correlate with experimental values. The methods were tested on a series of structurally diverse inhibitors of Plasmodium falciparum DHFR with known binding mode and measured affinities. The results showed that correlations between MM-PBSA or MM-GBSA binding free energies with experimental affinities were in most cases excellent. Importantly, we found that correlations obtained with the use of a single protein-ligand minimized structure and with implicit solvation models were similar to those obtained after averaging over multiple MD snapshots with explicit water molecules, with consequent save of computing time without loss of accuracy. When applied to a virtual screening experiment, such an approach proved to discriminate between true binders and decoy molecules and yielded significantly better enrichment curves. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010

Bioactive molecules have been documented since ages in providing medicinal benefits towards various ailments. Recent advances in biotechnological methods have expanded the use of naturally derived bioactive molecules in diverse applications apart from pharma. The demand of better and more potent molecules require continuous exploration of biota from different parts of the world. The environmental conditions do have an impact on not only the quantity but also the potency of bioactive molecules. Arid regions have a peculiar environment where plants need a more robust self-defense system for survival. Such regions hold a promising array of bioactive molecules. There have been reports of some very interesting bioactive molecules from the Middle East. Oman is one such country that harbors huge unexplored species of flora and fauna. The country is abundantly rich in the marine, plant, microbial and animal ecosystems, with over 250 species of medicinal plants. This review provides collective information of the bioactive/phytoconstituent molecules reported so far in Oman from the plants, marine and other plant associated sources.

Oceans cover more than 75% of our planet. In some ecosystems, such as coral reefs, experts believe that biodiversity is greater than that of tropical forests. Morocco, with its double facade Atlantic and Mediterranean, long of more than 3500 km, is a country deeply influenced by the sea, which implies the existence of thousands of marine species by reports in other countries. Currently, marine organisms are a very important source of new molecules in pharmacology and thus in the development of new bioactive products. Sponges, in particular, given their very primitive origin and persistence during evolution, have developed a chemical defense system. This study aims the biological valorization of crude extract from a marine sponge collected in Atlantic coastal El Jadida: Ircinia spinulosa. The chemical study of Ircinia spinulosa, marine sponge was realized for the first time in Morocco, and revealed that this sponge contains different levels of primary and secondary metabolites. Analysis of fatty acids in the lipid extract of Ircinia spinulosa is performed by gas chromatography coupled with mass spectrometry (GC-MS) was used to determine the predominance of acid Palmitic. This molecular diversity of sponges has a large deposit of biological and biomedical potential. What pushed us to continue the research to isolate new and original molecules.

The use of the coinage metals copper, silver, and gold enables an efficient and stereoselective assembly of bioactive heterocycles via allenic intermediates. Whereas copper is mediating or catalyzing the synthesis of functionalized allenes by SN20-substitution or SN2'-reduction, silver and gold are the catalysts of choice for subsequent 5- or 6-endo-cyclizations. Overall, this sequence proceeds with efficient center-to-axis-tocenter chirality transfer. Recent advances of this combined coinage metal catalysis include the synthesis and transformation of substrates containing two adjacent allenic p-systems or heteroatoms, the development of recyclable gold catalysts, and the combination of two catalytic processes in tandem or one-pot reactions.

According to the principle of similar property, structurally similar compounds exhibit very similar properties and, also, similar biological activities. Many researchers have applied this principle to discovering novel drugs, which has led to the emergence of the chemical structure-based activity prediction. Using this technology, it becomes easier to predict the activities of unknown compounds (target) by comparing the unknown target compounds with a group of already known chemical compounds. Thereafter, the researcher assigns the activities of the similar and known compounds to the target compounds. Various Machine Learning (ML) techniques have been used for predicting the activity of the compounds. In this study, the researchers have introduced a novel predictive system, i.e., MaramalNet, which is a convolutional neural network that enables the prediction of molecular bioactivities using a different molecular matrix representation. MaramalNet is a deep learning system which also ...

The mechanisms that cause nickel (Ni) toxicity are multiple and potentially affect all cells in the body. For this purpose, we were interested in the oxidative stress induced by the Ni at the erythrocyte level at a dose of 2 g/l during the gestation and lactation period in the Wistar rats and the capacity of the clove essential oil, Syzygium aromaticum, (CEO) to restore or not this state of stress. Extraction of the CEO by hydro-distillation allowed us to obtain a CEO with a yield of 10.60% and the characterization of this essential oil by GC-MS indicates that the major components of this oil are: Eugenol (80.95%), eugenyl acetate (10.48%), β-caryophyllene (7.21%) and α-humulene (0.87%). The antioxidant activity of the CEO made in vitro showed a free radical scavenging capacity DPPH with an IC 50 of the order of 25.60 μg/ml. In addition, analysis of the erythrocyte antioxidant status indicated that Ni significantly increased the enzymatic activities of catalase (CAT) and superoxide dismutase (SOD) and significantly decreased the enzymatic activity of glutathione peroxidase (GPx), resulting in dysfunction of the antioxidant defense system. On the other hand, the administration of CEO by intraperitoneal (IP) over a period of 21 days to rats previously intoxicated with Ni, indicates that this CEO contributes significantly in improving defenses against free radical aggression, through a recovery. At the level of antioxidant enzyme activities by increasing their abilities to eliminate radical compounds.

The western part of Rajasthan forming the major part of the Indian Desert is admittedly arid and poor in vegetation. However, the flora of this area provides many useful medicinal species whose proper scientific management can generate tremendous scope of employment opportunities for local habitants apart from their role in health care system and other socioeconomic and environmental impacts. In recent years, many such valuable species have become rare or nearly extinct owing to over exploitation, biotic pressure, mining activities, destructive collection and lack of regeneration efforts. Present paper deals with phytomedicinal wealth of the Indian Thar Desert, their present status and strategies for conservation action at various levels.