Twisted amides inferred from QSAR analysis of hydrophobicity and electronic effects on the affinity of fluoroaromatic inhibitors of carbonic anhydrase.

QSAR has been used to elucidate the origin of the hydrophobicity and binding affinity of a small library of fluoroaromatic inhibitors of F131V carbonic anhydrase II. Our analysis predicted the presence of a twisted amide conformation for several bound inhibitors, which we confirmed crystallographically. We also determined that the hydrophobicity of the inhibitors as a whole results from the fragment hydrophobicities of their fluorobenzyl rings, corrected for field effects and the presence of an intramolecular F.H contact in solution. The loss of this interaction on binding to the enzyme makes the affinity sensitive to the same terms, but with the opposite dependence on the F.H contact. In the case of the four inhibitors bound as twisted amides, this F.H contact must be retained to some extent in the bound state in order for their affinities to be consistent with our QSAR analysis of the entire set of 17 molecules.     

The Role of Endophytes in Combating Fungal- and Bacterial-Induced Stress in Plants

Plants are subjected to multifaceted stresses that significantly jeopardize crop production. Pathogenic microbes influence biotic stress in plants, which ultimately causes annual crop loss worldwide. Although the use of pesticides and fungicides can curb the proliferation of pathogens in plants and enhance crop production, they pollute the environment and cause several health issues in humans and animals. Hence, there is a need for alternative biocontrol agents that offer an eco-friendly mode of controlling plant diseases. This review discusses fungal- and bacterial-induced stress in plants, which causes various plant diseases, and the role of biocontrol defense mechanisms, for example, the production of hydrolytic enzymes, secondary metabolites, and siderophores by stress-tolerant fungi and bacteria to combat plant pathogens. It is observed that beneficial endophytes could sustain crop production and resolve the issues regarding crop yield caused by bacterial and fungal pathogens. The collated literature review indicates that future research is necessary to identify potential biocontrol agents that can minimize the utility of synthetic pesticides and increase the tenable agricultural production.     

A simplex algorithm for piecewise-linear fractional programming problems

Generalizations of the well-known simplex method for linear programming are available to solve the piecewise linear programming problem and the linear fractional programming problem. In this paper we consider a further generalization of the simplex method to solve piecewise linear fractional programming problems unifying the simplex method for linear programs, piecewise linear programs, and the linear fractional programs. Computational results are presented to obtain further insights into the behavior of the algorithm on random test problems.     

Palladium acetate assisted synthesis of five-membered N-polyheterocycles

Abstract

The metal-assisted synthesis of heterocyclic compounds is known to be one of the extremely developing as well as significant concepts of organic chemistry. Because of their expensive, complex working of the instrument and difficult procedures, the methodologies used earlier for the heterocycle synthesis were less amicable to the researchers. The Pd(OAc)₂-mediated cyclic reactions have been recognized to be very effective for both the stereoselective as well as regioselective formation of the 5-membered N-bearing heterocyclic compounds. The different uses of palladium acetate, as a catalyst in the formation of 5-membered N-containing polyheterocycles, are covered in this review article.     

Electric field-assisted wet spinning to fabricate strong,tough, and continuous nanocellulose long fibers

Cellulose - Continuous fabrication of nanocellulose long fibers (NCLFs) under an alternating current (AC) electric field was conducted by wet spinning cellulose nanofibers (CNF) suspension by...     

Applicability of Reddish-Orange Light Emitting Samarium (III) Complexes for Biomedical and Multifunctional Optoelectronic Devices

Six crimson samarium (III) complexes based on β-ketone carboxylic acid and ancillary ligands were synthesized by adopting the grinding technique. All synthesized complexes were investigated via elemental analysis, infrared, UV–Vis, NMR, TG/DTG and photoluminescence studies. Optical properties of these photostimulated samarium (III) complexes exhibit reddish-orange luminescence due to ⁴G_5/2?→?⁶H_7/2 electronic transition at 606 nm of samarium (III) ions. Further, energy bandgap, color purity, CIE color coordinates, CCT and quantum yield of all complexes were determined accurately. Replacement of water molecules by ancillary ligands enriched these complexes (S2-S6) with decay time, quantum yield, luminescence, energy bandgap and biological properties than parent complex (S1). Interestingly, these efficient properties of complexes may find their applications in optoelectronics and lighting systems. In addition to these, the antioxidant and antimicrobial assays were also investigated to explore the applications in biological assays.

     

Estimation of betulinic acid from wild fruit extracts of Ziziphus mauritiana and Ziziphus nummularia from different regions of North India by a validated high-performance thin-layer chromatography method

JPC – Journal of Planar Chromatography – Modern TLC - The Ziziphus fruits are recognized as a rich source of biologically active compounds, such as polysaccharides, phenolics,...     

Simultaneous quantification of abemaciclib and letrozole in rat plasma: method development,validation and pharmacokinetic application

Treatment through a combination of drugs involving cyclin D-dependent kinase inhibitors like abemaciclib and aromatase inhibitor like letrozole proved to be a potential therapeutic regimen and first-line treatment in estrogen receptor-positive breast cancer. In this study, we developed a simple and simultaneous RP-HPLC bioanalytical method for quantifying abemaciclib and letrozole in rat plasma. Abemaciclib and letrozole were separated on Zorbax Eclipse C₁₈ column employing a gradient elution method comprising 10 mM ammonium acetate (pH 5) and acetonitrile as mobile phase. The method was found to have acceptable selectivity, accuracy (97.20–118.17%), precision (1.10–9.39%) and stability in the validation experiment performed as per the US Food and Drug Administration guidelines. The method sensitivity was low at a concentration level of 100 ng/ml. The applicability of the method has been verified through a single-dose oral pharmacokinetic study in rat. The developed method will be useful to quantitate the analytes in rat plasma samples of different preclinical studies including their pharmacokinetic drug–drug interactions in the future. To date, no method has been reported for the quantification of abemaciclib and letrozole simultaneously in any type of biological matrices. Therefore, this study makes a definite significant contribution in the field of bioanalytical research.     

DBU: a highly efficient catalyst for one-pot synthesis of substituted 3,4-dihydropyrano[3,2-c]chromenes, dihydropyrano[4,3-b]pyranes, 2-amino-4H-benzo[h]chromenes and 2-amino-4H benzo[g]chromenes in aqueous medium

We have reported DBU catalyzed one-pot synthesis of 3,4-dihydropyrano[3,2-c]chromenes, dihydropyrano[4,3-b]pyranes, 2-amino-4H-benzo[h]chromenes and 2-amino-4H-benzo[g]chromenes from aldehydes, active methylene compounds malononitrile/ethyl cyanocacetate, and 4-hydroxycoumarin/4-hydroxy-6-methylpyrone/1-naphthol/2-hydroxynaphthalene-1,4-dione in water under reflux. The attractive features of this process are mild reaction conditions, reusability of the reaction media, short reaction times, easy isolation of products, and excellent yields.