Fruit Extract Catalyzed Synthesis of Heterocycles: A Mini-Review

This paper reports the recently published work on using the extract of fruits as natural catalysts in the formation of heterocycles. Twelve green principles are described in this review through the recent synthesis of heterocyclic compounds. These catalysts have many benefits, such as non-hazardous, clean reaction profile, easy handle, low cost, easily available, etc. The Fruit extract catalyst is one of the best options for the recyclization of organic heterocycles in the future.

New Avenues in Copper-Mediated Trifluoromethylation Reactions Using Fluoroform as the CF3 Source

Organic molecules containing the trifluoromethyl (CF3) group play a vital role in pharmaceuticals, agrochemicals and materials. New trifluoromethylation methods should encompass capabilities to address issues in efficiency, selectivity and CF3 source all at once. Fluoroform (CF3H), an industrial byproduct, has emerged as an attractive CF3 source. The reaction profile of the [CuCF3] reagent derived from fluoroform has surpassed its original applications in cross-coupling type trifluoromethylation. We have discovered a host of unique copper-mediated trifluoromethylation reactions using [CuCF3] from fluoroform, especially under oxidative conditions, to deliver efficient and selective synthesis of trifluoromethylated compounds.

A numerical study of chemical reaction in a nanofluid flow due to rotating disk in the presence of magnetic field

In this paper, a numerical study of MHD steady flow due to a rotating disk with mixed convection, Darcy Forchheimer’s porous media, thermal radiation, and heat generation/absorption effects are explored. A strong magnetic field is applied in perpendicular direction to the flow which governs the Hall current effects. Homogeneous and heterogeneous reactions are also taken into account. For the simplification of partial differential equations (PDEs) into the nonlinear ordinary differential equations (ODEs), the method of generalized Von Karman similarity transformations is employed, and the resulting non-dimensional ordinary differential equations are solved by using the homotopy analysis method (HAM). Effects of different parameters on the axial, radial and tangential velocity profiles, temperature and concentration of chemical reaction profiles are analyzed and discussed. The present work’s remarkable finding is that with the expansion of nanoparticles size, dimensionless constant parameter, local Grashof number, porosity parameter, Hall current, and suction parameter, the nanofluid radial velocity is enhanced. For the higher values of magnetic field parameter, the tangential velocity and nanofluid temperature are enhanced. The magnetic field parameter and the disk thickness coefficient parameter have similar impacts on the axial velocity profile. Heterogeneous chemical reaction parameter decreases the concentration of chemical reaction profile. The nanoparticles volume fraction increases the concentration of chemical reaction profile. Furthermore, the present results are found to be in excellent agreement with previously published work in tabulated form.

Engineering sequence and selectivity of late-stage C-H oxidation in the MycG iterative cytochrome P450

MycG is a multifunctional P450 monooxygenase that catalyzes sequential hydroxylation and epoxidation or a single epoxidation in mycinamicin biosynthesis. In the mycinamicin-producing strain Micromonospora griseorubida A11725, very low-level accumulation of mycinamicin V generated by the initial C-14 allylic hydroxylation of MycG is observed due to its subsequent epoxidation to generate mycinamicin II, the terminal metabolite in this pathway. Herein, we investigated whether MycG can be engineered for production of the mycinamicin II intermediate as the predominant metabolite. Thus, mycG was subject to random mutagenesis and screening was conducted in Escherichia coli whole-cell assays. This enabled efficient identification of amino acid residues involved in reaction profile alterations, which included MycG R111Q/V358L, W44R, and V135G/E355K with enhanced monohydroxylation to accumulate mycinamicin V. The MycG V135G/E355K mutant generated 40-fold higher levels of mycinamicin V compared to wild-type M. griseorubida A11725. In addition, the E355K mutation showed improved ability to catalyze sequential hydroxylation and epoxidation with minimal mono-epoxidation product mycinamicin I compared to the wild-type enzyme. These approaches demonstrate the ability to selectively coordinate the catalytic activity of multifunctional P450s and efficiently produce the desired compounds.

A unified synthetic strategy to introduce heteroatoms via electrochemical functionalization of alkyl organoboron reagents

Based on systematic electrochemical analyses, an integrated synthetic platform of C(sp3)-based organoboron compounds was established for the introduction of heteroatoms. The electrochemically mediated bond-forming strategy was shown to be highly effective for the functionalization of sp3-hybridized carbon atoms with significant steric hindrance. Moreover, virtually all the nonmetallic heteroatoms could be utilized as reaction partners using one unified protocol. The observed reactivity stems from the two consecutive single-electron oxidations of the substrate, which eventually generates an extremely reactive carbocation as the key intermediate. The detailed reaction profile could be elucidated through multifaceted electrochemical studies and the examination of the reaction kinetics. Ultimately, a new dimension in the activation strategies for organoboron compounds was accomplished through the electrochemically driven reaction development.

Advance synthetic approaches to 1,2,3-triazole derived compounds: State of art 2004-2020

Background: 1,2,3-triazole is considered widely explored scaffolds by medicinal chemists because of their therapeutic importance. The structural characteristics of 1,2,3-triazoles allow this to mimic certain functional groups demonstrating its utility to prepare new medicinal compounds using the concept of bioisosterism and molecular hybridization. Centered on Huisgens cycloaddition reaction, over the past decade and a half, click chemistry approaches were developed to furnish triazole derivatives with various applications ranging from drugs to bioconjugation linkers. Objective: In the present review, we aim to highlight the different approaches developed for the synthesis of 1,2,3-triazole derivatives and in particular advances in synthetic methods for the last 16 years. This review is also intended to help researchers for finding potential future directions and scope in the development of synthetic strategies. Conclucion: As summarized through the compilation of recent advances for 1,2,3-triazole synthesis, it is clear that these protocols have numerous advantages such as cleaner reaction profile, shorter reaction times, excellent product yields, environmentally benign milder reactions, and safe operations.

Multi-Drug Featurization and Deep Learning Improve Patient-Specific Predictions of Adverse Events

While the clinical approval process is able to filter out medications whose utility does not offset their adverse drug reaction profile in humans, it is not well suited to characterizing lower frequency issues and idiosyncratic multi-drug interactions that can happen in real world diverse patient populations. With a growing abundance of real-world evidence databases containing hundreds of thousands of patient records, it is now feasible to build machine learning models that incorporate individual patient information to provide personalized adverse event predictions. In this study, we build models that integrate patient specific demographic, clinical, and genetic features (when available) with drug structure to predict adverse drug reactions. We develop an extensible graph convolutional approach to be able to integrate molecular effects from the variable number of medications a typical patient may be taking. Our model outperforms standard machine learning methods at the tasks of predicting hospitalization and death in the UK Biobank dataset yielding an R2 of 0.37 and an AUC of 0.90, respectively. We believe our model has potential for evaluating new therapeutic compounds for individualized toxicities in real world diverse populations. It can also be used to prioritize medications when there are multiple options being considered for treatment.

Visible Light Mediated, Catalyst Free, One-Pot Convenient Synthesis of Dihydropyridines

: A simple, efficient and green protocol has been developed for the synthesis of polysubstituted dihydropyridines via one-pot, four-component reaction of aldehydes, arylamines, dialkyl acetylenedicarboxylate, and malononitrile. The reaction was proceeded at room temperature in the absence of catalyst in aqueous ethyl lactate under visible light irradiation. The main advantages of the present approach are mild reaction condition, high yield, no column chromatography, clean reaction profile, environmentally friendly and sustainable from the economic point of view