ABSTRACT
Initiation of the Tuberculosis Structural Consortium has resulted in the expansion of the Mycobacterium tuberculosis (MTB) protein structural database. Currently, 969 experimentally solved structures are available for 354 MTB proteins. This includes multiple crystal structures for a given protein under different functional conditions, such as the presence of different ligands or mutations. In depth analysis of the multiple structures reveal that subtle differences exist in conformations of a given protein under varied conditions. Therefore, it is immensely important to understand the conformational differences between the multiple structures of a given protein in order to select the most suitable structure for molecular docking and structure-based drug designing. Here, we introduce a web portal ( http://bmi.icmr.org.in/mtbsd/torsion.php ) that we developed to provide comparative data on the ensemble of available structures of MTB proteins, such as Cα root means square deviation (RMSD), sequence identity, presence of mutations and torsion angles. Additionally, torsion angles were used to perform principal component analysis (PCA) to identify the conformational differences between the structures. Additionally, we present a few case studies to demonstrate this database. Graphical Abstract Conformational changes seen in the structures of the enoyl-ACP reductase protein encoded by the Mycobacterial gene inhA.
Subject(s)
Bacterial Proteins/chemistry , Models, Molecular , Mycobacterium tuberculosis/chemistry , Protein Conformation , Web Browser , Antitubercular Agents/chemistry , Antitubercular Agents/pharmacology , Bacterial Proteins/antagonists & inhibitors , Catalytic Domain , Computational Biology/methods , Databases, Protein , Drug Discovery , Ligands , Protein Interaction Domains and Motifs , Quantitative Structure-Activity RelationshipABSTRACT
Cymothoidae are big parasites on fishes and often they are host specific. This study reports that in India, the Black pomfret (Parastromateus niger), a highly edible marine fish belonging to the family Carangidae, is the type host of Cymothoa eremita (Isopoda, Cymothoidae). Among one hundred and sixty fish examined from April to July, 2010 in Parangipettai coastal waters, only three female specimens were infested in June, 2010. It seems that such parasitism depends particularly on the season and on the host sex.
Subject(s)
Fish Diseases/parasitology , Isopoda/classification , Parasitic Diseases, Animal/parasitology , Perciformes , Animals , India , Indian OceanABSTRACT
Alcohol induced liver injury has been studied extensively. Using literature search and bioinformatics tools, the present study characterizes the genes involved in alcohol induced liver injury. The cellular and metabolic processes in which genes involved in alcohol induced liver injury are implicated are also discussed. The genes related to alcohol induced liver injury are also involved in affecting certain molecular functions and metabolism of drugs, besides being associated with diseases. In conclusion, the changes in regulation of genes implicated in alcohol induced liver injury apart from causing alcohol mediated hepatic dysfunction may affect other vital processes in the body.
Subject(s)
Liver Diseases, Alcoholic/genetics , Animals , Computational Biology , Databases as Topic , Gene Expression Regulation , Humans , Mice , Rats , Signal Transduction/geneticsABSTRACT
Nonlinear optical L-threonine single crystals have been grown at various pH values. The crystals were subjected to dielectric and thermomechanical measurements at various temperatures. The thermal strength of the grown crystal was also determined by differential scanning calorimetry (DSC) analysis. The results have been discussed in detail.
Subject(s)
Threonine/chemistry , Calorimetry, Differential Scanning , Crystallization , Electrochemistry , Hydrogen-Ion Concentration , Mechanics , Stereoisomerism , ThermodynamicsABSTRACT
Single crystals of a new histidinium salt: L-histidinium trichloroacetate {abbreviated as LHTCA; [(C(3)N(2)H(4))CH(2)CH(NH(3))(CO(2))](+)CCl(3)COO(-)} were grown by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in a non-centrosymmetric space group P2(1) of monoclinic system with cell parameters a=5.4505(18) A, b=25.769(8) A, c=9.210(2) A and beta=99.98(2) degrees. The vibrational structure of the compound confirms the presence of various functional groups in the molecule. The UV-vis-NIR spectrum shows a good transparency in the whole of the region from ultraviolet to near IR. The Kurtz powder SHG measurement confirms the frequency doubling of the crystal. Thermal behaviour of the crystals has been investigated by DSC analysis. These preliminary results suggest that LHTCA crystal can act as a potential and promising candidate for frequency doubling applications even from the near UV region to the near IR.
