Current Issue : January - March Volume : 2016 Issue Number : 1 Articles : 6 Articles
The compound 1,4,9-triazatricyclo[7,3,1,0]trideca-3,5(13),10-trien-8-ol (SA2014) was isolated from the marine sponge Cinachyrella anomala. In vitro assay for SA2014 compound was found to be able to induce cell-cycle arrest at the sub-G1 and G2/M phases of T47D cancerous cell. A combined dosage between of SA2014 compound and of doxorubicin was able to induce cell-cycle arrest at sub-G1 and G2/M phases. Molecular docking approach showed that SA2014 compound inhibited cdk2 enzyme. The strength of interaction between SA2014 and cdk2 (docking score = -65,43) was more stable than the interaction between doxorubicin and cdk2 (-36,59)....
Enzymes are one of the most important groups of drug targets, and identifying possible ligand-enzyme interactions is\nof major importance in many drug discovery processes. Novel computational methods have been developed that can\napply the information from the increasing number of resolved and available ligand-enzyme complexes to model new\nunknown interactions and therefore contribute to answer open questions in the field of drug discovery like the identification\nof unknown protein functions, off-target binding, ligand 3D homology modeling and induced-fit simulations....
The cure for Alzheimer's disease involves searching for candidate compounds that can act as inhibitors for Acetylcholinesterase (AChE) enzyme. Regional cerebral blood flow can be increased in patients with Alzheimer�s disease by Acetylcholinesterase inhibitors. In this regard, Tetraphenylporphinesulfonate (TPPS), 5,10,15,20-Tetrakis (4-sulfonatophenyl) porphyrinato Iron(III) Chloride (FeTPPS) and 5,10,15,20-Tetrakis (4-sulfonatophenyl) porphyrinatoIron(III) nitrosyl Chloride (FeNOTPPS) were investigated as candidate compounds for inhibition of Acteylcholinesterase of Drosophila melanogaster (DmAChE) by use of Molecular Docking. FeNOTPPS was found to form the most stable complex with DmAChE....
Acetyl-coenzyme A carboxylases (ACCs) play critical roles in the regulation of\nfatty acid metabolism and have been targeted for the development of drugs against obesity,\ndiabetes and other metabolic diseases. Two series of compounds possessing quinoline\nmoieties were designed, synthesized and evaluated for their potential to inhibit acetyl-CoA\ncarboxylases. Most compounds showed moderate to good ACC inhibitory activities and\ncompound 7a possessed the most potent biological activities against ACC1 and ACC2,\nwith IC50 values of 189 nM and 172 nM, respectively, comparable to the positive control.\nDocking simulation was performed to position compound 7a into the active site of ACC to\ndetermine a probable binding model....
Ethyl 5-acetyl-4-methyl-2-(phenylamino)thiophene-3-carboxylate (2) and there derivatives 3a-c, 4, 6a-c and 9a-f were synthesized. The structure of compound 2 was deduced by 1H-NMR, 13C-NMR, FT-IR, MS, microanalysis, and single-crystal X-ray crystallography. The compound crystallized in the monoclinic system, with space group P21/c and cell coordinates a = 8.5752(16) ��, b = 21.046(4) ��, c = 8.2941(12) ��, �² = 101.131(6)�°, V = 1468.7(4) ��3, and Z = 4. Compounds 2, 3a-c, 4, 5a-c and 9a-f were subjected into in vitro antimicrobial activity tests. Compounds 3a and 3c were more potent than standard drug amphotericin B, showing MIC values of 23.8 �± 0.42 and 24.3 �± 0.68, respectively, against Aspergillus fumigatus while the standard drug MIC was 23.7 �± 0.1. Compound 3c was also more potent (MIC 24.8 �± 0.64) than the standard drug amphotericin B (MIC 19.7 �± 0.2) against Syncephalastrum racemosum. Compounds 4 and 9f also showed promising anti-microbial activity. Molecular modeling was performed for the most active compounds....
Six novel imidazoline derivatives were synthesized and tested in antifungal assays.\nOne of the compounds, N-cyclohexyl-2-imino-3-(4-nitrophenyl)imidazolidine-1-carboxamide\nshowed moderate activity against several clinical strains of Candida albicans. Its structure\nwas solved by X-ray crystallography and its mode of action was deduced using molecular\nmodelling. It was found to be similar to that of fluconazole. The potential for further\noptimization including SAR of the compound is briefly discussed....
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