Current Issue : April - June Volume : 2017 Issue Number : 2 Articles : 5 Articles
Cancer systems biology is already addressing pressing challenges in the development of new anti-cancer therapies\nand is poised to take an even more leading role in our quest for deeper insights into the biological complexity of cancer. A\npotentially fruitful opportunity for new bioactive marine secondary metabolites lies within the cold water regions of the earth,\nwhere little, but promising, research has been completed in the world wide. Marine sponges have provided a vast resource in\nthe search for bioactive secondary metabolites and potential drug leads. This article discusses about the ADME properties of\nbioactive molecules that have been discovered and the particular significance of a recent sponge possesses medicinal values\nparticularly in various anti-cancer activities including anti-angiogenic, anti-proliferative, topoisomerase inhibition, tubulin\ndisruption and apoptosis inducers followed by antidiabetic, antiinflammatory. Bromotopsentin (94.73) is the highest percentage\nof human oral consumption of compounds and the least value is Lissoclinidine (51.16) among the 24 compounds respectively....
Porifera have long been a reservoir for the discovery of bioactive compounds and drug discovery. Marine natural\nproducts are able to interact with many specific targets within the cell and are finding increasing use as probes to interrogate\nbiological systems as part of chemical genomics and related research. The alarming increase in the global cancer death toll has\nfueled the quest for new effective anti-tumor drugs thorough in-silico screening of both terrestrial and marine organisms. Drug\ndiscovery has been carried out by computational methods using Schrodinger software, many poses of docked complex shows\ngood interactions and binding interface were identified by Ligplot. Further studies on in-vitro and in-vivo were required to\nconfirm their inhibitor effect on breast cancer. Docking studies gives optimism for the isolation of new bioactive compounds\nfrom a relatively unexplored source....
According to the reported literature, both 4-aminobenzoic acid analogs and chloroacetamido group linked compounds\nare well known for their safety limits and pharmaceutical potentials in diverse biological activities. They are believed to play an\nimperative role as local anesthetics since few less known marketed products like amethocaine which have such crucial feature.\nFive different compounds with diverse structures were produced in-silico based on various logics for substitution in order to\ngain high therapeutic activity. The 4-(2-chloroacetamido) benzoic acid was chosen as the basic scaffold. Lignocaine was taken as\nthe standard reference. Molecular docking study was performed using Autodock Vina for NaVAb voltage-gated sodium channel\n(PDB ID: 3RVY), obtained from RSCB. All the compounds along with lignocaine were docked to voltage gate of sodium channel\nfollowing the standard procedure for docking. The results confirmed that the compounds exhibited a very strong interaction\nwith the sodium channel components, therefore are likely to block the conductance in in-vivo studies and eventually prevails\nlocal anesthetic activity. The DFT calculations were performed using the Gaussian program package 09. The results highlighted\nthat compound A5 containing the imidazole group demonstrated the most stable conformation than the standard drug\nlignocaine. Thus, the research outcomes will encourage the researchers in practically synthesizing and developing compounds\nthat will have key potential in exhibiting local anesthetic activity along with reduced toxicity attributes....
In this study, in silico approaches, including multiple QSAR modeling, structural similarity\nanalysis, and molecular docking, were applied to develop QSAR classification models as a fast\nscreening tool for identifying highly-potent ABCA1 up-regulators targeting LXR�² based on a series\nof new flavonoids. Initially, four modeling approaches, including linear discriminant analysis,\nsupport vector machine, radial basis function neural network, and classification and regression\ntrees, were applied to construct different QSAR classification models. The statistics results indicated\nthat these four kinds of QSAR models were powerful tools for screening highly potent ABCA1\nup-regulators. Then, a consensus QSAR model was developed by combining the predictions from\nthese four models. To discover new ABCA1 up-regulators at maximum accuracy, the compounds in\nthe ZINC database that fulfilled the requirement of structural similarity of 0.7 compared to known\npotent ABCA1 up-regulator were subjected to the consensus QSAR model, which led to the discovery\nof 50 compounds. Finally, they were docked into the LXR�² binding site to understand their role\nin up-regulating ABCA1 expression. The excellent binding modes and docking scores of 10 hit\ncompounds suggested they were highly-potent ABCA1 up-regulators targeting LXR�². Overall, this\nstudy provided an effective strategy to discover highly potent ABCA1 up-regulators....
Some novel hydrazone derivatives 6aââ?¬â??o were synthesized from the key intermediate\n4-Chloro-N-(2-hydrazinocarbonyl-phenyl)-benzamide 5 and characterized using IR, 1H-NMR,\n13C-NMR, mass spectroscopy and elemental analysis. The inhibitory potential against two secretory\nphospholipase A2 (sPLA2), three protease enzymes and eleven bacterial strains were evaluated. The\nresults revealed that all compounds showed preferential inhibition towards hGIIA isoform of sPLA2\nrather than DrG-IB with compounds 6l and 6e being the most active. The tested compounds exhibited\nexcellent antiprotease activity against proteinase K and protease from Bacillus sp. with compound\n6l being the most active against both enzymes. Furthermore, the maximum zones of inhibition\nagainst bacterial growth were exhibited by compounds; 6a, 6m, and 6o against P. aeruginosa; 6a, 6b,\n6d, 6f, 6l, 6m, 6n, and 6o against Serratia; 6k against S. mutans; and compounds 6a, 6d, 6e, 6m, and\n6n against E. feacalis. The docking simulations of hydrazones 6aââ?¬â??o with GIIA sPLA2, proteinase K\nand hydrazones 6aââ?¬â??e with glutamine-fructose-6-phosphate transaminase were performed to obtain\ninformation regarding the mechanism of action....
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