The electronic structure and radiorprotective activity of a series of substituted iminodihydrofurans]

Compounds that increase the survival rate of lethally exposed hybrid (CBA x C57B1/6)F1 mice have been revealed within the series of iminodihydrofurans. The quantum-chemical estimates, made by the MNDO method, show that substances which are capable of donor-acceptance interaction with DNA nucleotides and have the energy of donor orbitals, comparable with the electron structure of nucleotides, possess radioprotective efficacy.     

The relation between mRNA folding and protein structure

About 200 mRNA sequences of Escherichia coli and human with matching protein secondary structure data were studied. The mRNA folding for each native sequence and for corresponding randomized sequences was calculated through free energy minimization. We have found that the folding energy of mRNA segments in different protein secondary structures is significantly different. The average Z score is more negative for regular secondary structure (alpha-helix and beta-strand) than that for coil. This suggests that the codon choice in native mRNA sequence coding for protein regular structure contributes more to the mRNA folding stability.     

生物类黄酮化合物的结构与生物活性的关系

概述了生物类黄酮化合物结构,并阐述了相应的生物活性。不同位置的不同基团的取代,有不同的生物活性,如抗氧化、抗肿瘤、抗HIV及与苯并二氮受体(BDZR)的亲合力,且相应活性强弱也不同;另外还介绍了7-羟基黄酮化合物的衍生物、黄酮金属络合物的生物活性等。     

The relation between the divergence of sequence and structure in proteins.

Homologous proteins have regions which retain the same general fold and regions where the folds differ. For pairs of distantly related proteins (residue identity approximately 20%), the regions with the same fold may comprise less than half of each molecule. The regions with the same general fold differ in structure by amounts that increase as the amino acid sequences diverge. The root mean square deviation in the positions of the main chain atoms, delta, is related to the fraction of mutated residues, H, by the expression: delta(A) = 0.40 e1.87H.     

The relation between lignin sequence and its 3D structure

BackgroundLignin, the second most abundant biopolymer on earth, plays a major structural role in plants, conferring mechanical strength and regulating water conduction. Understanding the three-dimensional structure of lignin is important for fundamental reasons as well as engineering plants towards lignin valorization. Lignin lacks a specific primary sequence, making its average chemical composition the focus of most recent studies. However, it remains unclear whether the 3D structure of lignin molecules depends on their sequence.MethodsWe performed all-atom molecular dynamics simulation of three S/G-lignin molecules with the same average composition but different sequence.ResultsA detailed statistical analysis of the radius of gyration and relative shape anisotropy reveals that the lignin sequence has no statistically significant effect on the global three-dimensional structure. We found however, that homopolymers of C-lignin with the same molecular weight have smaller radii of gyration than S/G-lignin. We attribute this to lower hydroxyl content of C-lignin, which makes it more compact and rigid.ConclusionsThe 3D structure of lignin is influenced by the overall content of monomeric units and interunit linkages and not by its precise primary sequence.General SignificanceLignin is assumed to not have a well-defined primary structure. The results presented here demonstrate there are no significant differences in the global 3D structure of lignin molecules with the same average composition but different primary sequence.     

Correlations between structure and antimycobacterial activity in a series of 2-acetylpyridine thiosemicarbazones

The antimycobacterial activity of a new series of 2-acetylpyridine thiosemicarbazones was determined in vitro using Mycobacterium smegmatis ATCC 607. The resulting log minimal inhibitory concentration (mumol l-1) values were plotted against the partition coefficient (log P) values for each compound, and fell on a parabolic distribution curve having a log P opt of 3.0. Compounds having partition coefficients outside the range 2.0 to 4.0 were inactive against M. smegmatis. When similar assays were carried out using M. tuberculosis, M. kansasii, M. marinum, M. simiae, M. avium and M. intracellulare, a similar series of parabolic activity curves were obtained having log P opt values around 4.0. The significance of this shift in the log P opt value obtained using the slow-growing pathogenic mycobacteria compared to that observed with the rapid-growing M. smegmatis is discussed in relation to the structures of the variable substituents of these new 2-acetylpyridine thiosemicarbazone compounds.