Validation of computational approach to study monomer selectivity toward the template Gallic acid for rational molecularly imprinted polymer design

Gallic acid (GA) is important for pharmaceutical industries as an antioxidant. It also finds use in tanning, ink dyes and manufacturing of paper. Molecularly imprinted polymers (MIP), which are tailor made materials, can play an excellent role in separation of GA from complex matrices. Molecular recognition being the most important property of MIP, the present work proposes a methodology based on density functional theory (DFT) calculations for selection of suitable functional monomer for a rational design of MIP with a high binding capacity for GA. A virtual library of 18 functional monomers was created and screened for the template GA. The prepolymerization template-monomer complexes were optimized at B3LYP/6-31G(d) model chemistry and the changes in the Gibbs free energy (ΔG) due to complex formation were determined on the optimized structures. The monomer with the highest Gibbs free energy gain forms most stable complex with the template resulting in formation of more selective binding sites in the polymeric matrix in MIPs. This can lead to high binding capacity of MIP for GA. Amongst the 18 monomers, acrylic acid (AA) and acrylamide (AAm) gave the highest value of ΔG due to complex formation with GA. 4-vinyl pyridine (4-Vp) had intermediate value of ΔG while, methyl methacrylate (MMA) gave least value of ΔG due to complex formation with GA. Based on this study, the MIPs were synthesized and rebinding performance was evaluated using Langmuir-Freundlich model. The imprinting factor for AA and AAm based MIPs were 5.28 and 4.80 respectively, 4-Vp based MIP had imprinting factor of 2.59 while MMA based MIP exhibited an imprinting factor of 1.95. The experimental results were in good agreement with the computational predictions. The experimental data validated the DFT based computational approach.     

Endocrine modulation of primary chemosensory neurons regulates Drosophila courtship behavior

The decision to engage in courtship depends on external cues from potential mates and internal cues related to maturation, health, and experience. Hormones allow for coordinated conveyance of such information to peripheral tissues. Here, we show Ecdysis-Triggering Hormone (ETH) is critical for courtship inhibition after completion of copulation in Drosophila melanogaster. ETH deficiency relieves post-copulation courtship inhibition (PCCI) and increases male-male courtship. ETH appears to modulate perception and attractiveness of potential mates by direct action on primary chemosensory neurons. Knockdown of ETH receptor (ETHR) expression in GR32A-expressing neurons leads to reduced ligand sensitivity and elevated male-male courtship. We find OR67D also is critical for normal levels of PCCI after mating. ETHR knockdown in OR67D-expressing neurons or GR32A-expressing neurons relieves PCCI. Finally, ETHR silencing in the corpus allatum (CA), the sole source of juvenile hormone, also relieves PCCI; treatment with the juvenile hormone analog methoprene partially restores normal post-mating behavior. We find that ETH, a stress-sensitive reproductive hormone, appears to coordinate multiple sensory modalities to guide Drosophila male courtship behaviors, especially after mating.     

Modeling studies on mono and binary component biosorption of phenol and cyanide from aqueous solution onto activated carbon derived from saw dust

Biosorption is an effective treatment method for the removal of phenol and cyanide from aqueous solution by saw dust activated carbon (SDAC). Batch experiments were achieved as a function of several experimental parameters, i.e. influence of biosorbent dose (5–60 g/L) contact time (2–40 h), pH (4–12), initial phenol concentration (100–1000 mg/L) and initial cyanide concentration (10–100 mg/L) and temperature (20–40 °C). The biosorption capacities of the biosorbent were detected as 178.85 mg/g for phenol with 300 mg/L of initial concentration and 0.82 mg/g for cyanide with 30 mg/L of initial concentration. The optimum pH is found to be 8 for phenol and 9 for cyanide biosorption. The mono component biosorption equilibrium data for both phenol and cyanide were well defined by Redlich–Peterson model and binary component adsorption equilibrium data well fitted by extended Freundlich model. The percentage removal of phenol and cyanide using SDAC was 66.67% and 73.33%, respectively. Equilibrium established within 30 h for phenol and 28 h for cyanide. Kinetic studies revealed that biosorption of phenol followed pseudo second order indicating adsorption through chemisorption and cyanide followed pseudo first order kinetic model indicating adsorption through physisorption. Thermodynamic studies parameters, i.e., enthalpy (Δh₀), entropy (ΔS₀) and Gibb’s free energy (ΔG₀) have also been considered for the system. Thermodynamic modeling studies revealed that the process of cyanide biosorption was endothermic and phenol biosorption was exothermic in nature.     

Influence of Manganese and Zinc on Biochemical Profiles of Selected Algal Species: A Laboratory Study

The present study focused on the responses of six freshwater algal species (Anabaena ambigua, Anabaena subcylindrica, Nostoc commune, Nostoc muscorum, Spirogyra sp., and Spirulina sp.) to manganese and zinc. Laboratory experiments were conducted for the assessment of biochemical responses to manganese and zinc at various concentrations (0.1, 0.5, 1.0, 2.0, 3.0, 4.0, and 5.0 mg/L) for 15 days of exposure. After the incubation period, 10 ml of sample was centrifuged at 6000 rpm for 15 min and the pellets were used for measurement of the various experimental parameters. The toxicological study of manganese on algae showed that Anabaena ambigua was most sensitive algae. Regarding effects of manganese concentrations, chlorophyll, protein, carbohydrate, starch, and amino acid were inhibited 50% (IC₅₀) at 3 mg/L, whereas the toxicological study of zinc on algae Anabaena subcylindrica showed most adverse effects. Regarding effects of zinc concentrations, chlorophyll, protein, carbohydrate, starch, and amino acid were inhibited 50% (IC₅₀) at 1 mg/L. The inhibitory and stimulatory effects of either of the used heavy metals depend on concentration. Different organisms, however, have different sensitivities to the same metal, and the same organism may be more or less damaged by different metals.     

Physiological and molecular adaptations to drought in Andean potato genotypes

The drought stress tolerance of two Solanum tuberosum subsp. andigena landraces, one hybrid (adgxtbr) and Atlantic (S. tuberosum subsp. tuberosum) has been evaluated. Photosynthesis in the Andigena landraces during prolonged drought was maintained significantly longer than in the Tuberosum (Atlantic) line. Among the Andigena landraces, 'Sullu' (SUL) was more drought resistant than 'Negra Ojosa' (NOJ). Microarray analysis and metabolite data from leaf samples taken at the point of maximum stress suggested higher mitochondrial metabolic activity in SUL than in NOJ. A greater induction of chloroplast-localized antioxidant and chaperone genes in SUL compared with NOJ was evident. ABA-responsive TFs were more induced in NOJ compared with SUL, including WRKY1, mediating a response in SA signalling that may give rise to increased ROS. NOJ may be experiencing higher ROS levels than SUL. Metabolite profiles of NOJ were characterized by compounds indicative of stress, for example, proline, trehalose, and GABA, which accumulated to a higher degree than in SUL. The differences between the Andigena lines were not explained by protective roles of compatible solutes; hexoses and complex sugars were similar in both landraces. Instead, lower levels of ROS accumulation, greater mitochondrial activity and active chloroplast defences contributed to a lower stress load in SUL than in NOJ during drought.     

Detailed Molecular Epidemiologic Characterization of HIV-1 Infection in Bulgaria Reveals Broad Diversity and Evolving Phylodynamics

Limited information is available to describe the molecular epidemiology of HIV-1 in Bulgaria. To better understand the genetic diversity and the epidemiologic dynamics of HIV-1 we analyzed 125 new polymerase (pol) sequences from Bulgarians diagnosed through 2009 and 77 pol sequences available from our previous study from persons infected prior to 2007. Epidemiologic and demographic information was obtained from each participant and phylogenetic analysis was used to infer HIV-1 evolutionary histories. 120 (59.5%) persons were infected with one of five different HIV-1 subtypes (A1, B, C, F1 and H) and 63 (31.2%) persons were infected with one of six different circulating recombinant forms (CRFs; 01_AE, 02_AG, 04_cpx, 05_DF, 14_BG, and 36_cpx). We also for the first time identified infection with two different clusters of unique A-like and F-like sub-subtype variants in 12 persons (5.9%) and seven unique recombinant forms (3.5%), including a novel J/C recombinant. While subtype B was the major genotype identified and was more prevalent in MSM and increased between 2000–2005, most non-B subtypes were present in persons ≥45 years old. CRF01_AE was the most common non-B subtype and was higher in women and IDUs relative to other risk groups combined. Our results show that HIV-1 infection in Bulgaria reflects the shifting distribution of genotypes coincident with the changing epidemiology of the HIV-1 epidemic among different risk groups. Our data support increased public health interventions targeting IDUs and MSM. Furthermore, the substantial and increasing HIV-1 genetic heterogeneity, combined with fluctuating infection dynamics, highlights the importance of sustained and expanded surveillance to prevent and control HIV-1 infection in Bulgaria.