Current Issue : April - June Volume : 2014 Issue Number : 2 Articles : 5 Articles
Background: An increased incidence of fungal infections, both invasive and superficial, has been witnessed over\r\nthe last two decades. Candida species seem to be the main etiology of nosocomial fungal infections worldwide\r\nwith Candida albicans, which is commensal in healthy individuals, accounting for the majority of invasive Candida\r\ninfections with about 30-40% of mortality.\r\nResults: New aromatic and heterocyclic esters 5a-k of 1-aryl-3-(1H-imidazol-1-yl)propan-1-ols 4a-d were successfully\r\nsynthesized and evaluated for their anti-Candida potential. Compound 5a emerged as the most active congener\r\namong the newly synthesized compounds 5a-k with MIC value of 0.0833 �µmol/mL as compared with fluconazole\r\n(MIC value >1.6325 �µmol/mL). Additionally, molecular modeling studies were conducted on a set of anti-Candida\r\nalbicans compounds.\r\nConclusion: The newly synthesized esters 5a-k showed more potent anti-Candida activities than fluconazole.\r\nCompounds 7 and 8 revealed significant anti-Candida albicans activity and were able to effectively satisfy the\r\nproposed pharmacophore geometry, using the energy accessible conformers (Econf < 20 kcal/mol)....
There is an urge to find new chemical entities as potent antibiotics due to the advancement in microbial resistance. DNA gyrase is an essential enzyme in bacteria, and its inhibition results in the disruption of DNA synthesis and, subsequently, cell death. With the objective, novel piperidine molecules were designed and docked against DNA gyrase enzyme using glide software. From the docking result the compound DAL IIA (1-chloro-2,6-diisopropylpiperidin-4-one) showed potent tight binding against the protein DNA gyrase (PDB: 3U2D) with a glide score of -7.58 which is equal to the binding effect of standard streptomycin -7.62 and ketaconazole -6.95....
Acacia farnesiana lectin-like protein (AFAL) is a chitin-binding protein and has been classified as phytohaemagglutinin from\r\nPhaseolus vulgaris (PHA). Legume lectins are examples for structural studies, and this family of proteins shows a remarkable\r\nconservation in primary, secondary, and tertiary structures. Lectins have ability to reduce the effects of inflammation caused by\r\nphlogistic agents, such as carrageenan (CGN). This paper explains the anti-inflammatory activity of AFAL through structural\r\ncomparison with anti-inflammatory legume lectins.The AFALmodel was obtained by molecularmodeling and molecular docking\r\nwith glycan and carrageenan were performed to explain the AFAL structural behavior and biological activity. Pisum sativum lectin\r\nwas the best template for molecularmodeling.TheAFAL structuremodel is folded as a ?? sandwich.Themodel differs fromtemplate\r\nin loop regions, number of ?? strands and carbohydrate-binding site. Carrageenan and glycan bind to different sites on AFAL. The\r\nability of AFAL binding to carrageenan can be explained by absence of the sixth ??-strand (posterior ?? sheets) and two ?? strands\r\nin frontal region. AFAL can inhibit pathway inflammatory process by carrageenan injection by connecting to it and preventing its\r\nentry into the cell and triggers the reaction...
The molecular orbital calculations have been carried out to investigate the structure and stability of (E) / (Z)\r\nisomers of some azobenzene derivatives containing maleimide groups. A special attention has been devoted to\r\nthe compound (E)-1, (E)-1-(4-(phenyldiazenyl)phenyl)-1H-pyrrole-2,5-dione, for which the available crystallographic\r\nexperimental data have been used to validate the modeling structures computed at the theoretical levels AM1,\r\nPM3, RHF/6-31+G(d,p) and B3LYP/6-31+G(d,p). To this end, the discrepancy between experimental and calculated\r\nstructural parameters has been ascertained in terms of root-mean-square deviation (RMSD). The quantum\r\ncalculations at the level RHF/6-31+G(d,p) yield the most accurate results on (E)-1 structure giving a deviation\r\nerror from crystallographic data of about 5.00% for bond lengths and 0.97% for interatomic angles. The\r\ntheoretical electronic absorption spectra of azobenzene derivatives of concern have been computed by means\r\nof configuration-interaction method (CI) at the level of semi-empirical Hamiltonians (AM1 and PM3). Likewise,\r\nthe molecular energy spectra, electrostatic potential and some quantitative structure activity relationship (QSAR)\r\nproperties of studied molecules have been computed and discussed in the paper....
Background and the purpose of the study: A common approach in cancer chemotherapy is development of\r\ndrugs that interrupt the mitosis phase of cell division. Dimethylenastron is a known kinesin inhibitor. In this study,\r\nsix novel dimethylenastron analogues (4a-f), in which 3-hydroxyphenyl substituent has been replaced with\r\nsubstituted benzylimidazolyl, were synthesized through Biginelli reaction.\r\nMethods: Six novel Biginelli compounds (4a-f) were synthesized through one step Biginelli reaction of imidazole\r\naldehydes (3a-c), dimedone and urea or thioura. In vitro cytotoxicities of prepared compounds were investigated\r\nusing MTT assay. Furthermore the ELIPA kit was implemented to study inhibitory effects of synthesized compounds\r\non ATPase activity of kinesin by measuring of organic phosphate.\r\nResults: Our results indicated that analogue 4c is the most toxic and analogues 4f, 4b and dimethylenasteron were\r\nless cytotoxic in compare with other analogues. On the other hand, analogue 4a, 4b, 4c and 4e showed stronger\r\nKinesin inhibition as compared with analogue 4f and dimethylenasteron. None of synthesized compounds were as\r\npotent kinesin inhibitor as Taxol. Docking analysis revealed that hydrogen bond formation and hydrophobic\r\ninteractions were the key factors affecting inhibitory effects of these compounds.\r\nConclusion: Newly synthesized compounds were found to have moderate to good cytotoxicity against HeLa\r\ncancer cell. Our results may be helpful in further design of dihydropyrimidine as potential anticancer agents....
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