Group of units of group algebras

By a right (left resp.) S_2n-polynomial we mean a multilinear polynomial f(X₁,…, X_t) over the ring of integers with noncommuting in-determinates X_isuch that for any prime ring R if f( X₁,…, X _t) is a PI of some nonzero right (left resp.) ideal of R, then R satisfies S_2nthe standard identity of degree 2n. In this paper we prove the theorem:Let R be a prime ring, d a nonzero derivation of R, L a noncommutative Lie ideal of R and f(X₁,…, X_t) a right or left S_2n-polynomial. Suppose that f(d( u₁)ⁿ¹,…,d(u_t)^nt)=0 for all u_iu,_i[d] L, where n₁,…,n_tare fixed positive integers. Then R satisfies S_2n+2. Also, the one-sided version of the theorem is given.     

Amine and nitramine functionalization of imidazole-triazine and triazole-triazine skeletons: Exploring for potential multipurpose energetic materials

A series of five and six-membered C-C bonded energetic materials ( 2 – 7 ) based on a combination of imidazole-triazine and triazole-triazine backbones were designed, synthesized, and characterized using NMR, IR, Mass spectrometry, and TGA-DSC studies. Further, the structure of compound 4 was supported by single-crystal X-ray analysis. All the newly synthesized energetic compounds exhibit good density, excellent thermal stability, good detonation performance, and low mechanical sensitivity toward impact and friction. Among all, the nitrate salt 4 exhibits balanced properties, including high density (1.80 g cm⁻³), excellent thermal stability (254°C), good detonation velocity (8178 m s⁻¹), and low sensitivity towards impact and friction. The facile synthetic feasibility, thermal stability, energetic performance, and insensitivity of all the molecules suggest they can be used as an insensitive secondary explosive in various defense and civilian applications.     

Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy

NAD(P)H:quinone acceptor oxidoreductase-1 (NQO1) is a ubiquitous flavin adenine dinucleotide-dependent flavoprotein that promotes obligatory two-electron reductions of quinones, quinonimines, nitroaromatics, and azo dyes. NQO1 is a multifunctional antioxidant enzyme whose expression and deletion are linked to reduced and increased oxidative stress susceptibilities. NQO1 acts as both a tumor suppressor and tumor promoter; thus, the inhibition of NQO1 results in less tumor burden. In addition, the high expression of NQO1 is associated with a shorter survival time of cancer patients. Inhibiting NQO1 also enables certain anticancer agents to evade the detoxification process. In this study, a series of phytobioactives were screened based on their chemical classes such as coumarins, flavonoids, and triterpenoids for their action on NQO1. The in silico evaluations were conducted using PyRx virtual screening tools, where the flavone compound, Orientin showed a better binding affinity score of −8.18 when compared with standard inhibitor Dicumarol with favorable ADME properties. An MD simulation study found that the Orientin binding to NQO1 away from the substrate-binding site induces a potential conformational change in the substrate-binding site, thereby inhibiting substrate accessibility towards the FAD-binding domain. Furthermore, with this computational approach we are offering a scope for validation of the new therapeutic components for their in vitro and in vivo efficacy against NQO1.     

Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism

Structural Chemistry - Thirteen tetranitro-diazinodiazines have been designed and investigated to find the importance of diazinodiazine fused-heterocyclic backbone for energetic materials. The...     

Influence of Molecular Separation on Through-Space Intervalence Transient Charge Transfer in Metal–Organic Frameworks with Cofacially arranged Redox Pairs

We demonstrate direct evidence of photoinduced through-space intervalence charge transfer (IVCT) between two cofacially arranged redox-active pairs in metal–organic frameworks and their dynamic variation with their molecular separation. Two homologous MOFs [Co₂(NDC)₂(DPTTZ)₂]. DPTTZ. DMF, 1 and [Co₂(BDC)₂(DPTTZ)₂]. DMF, 2 (where NDC=naphthalene dicarboxylate, BDC=benzene dicarboxylate, DPTTZ=N, N′-di(4-pyridyl)thiazolo-[5,4-d]thiazole, DMF=N, N′-dimethyl formamide) are considered for this, whose intra-dimer distance of redox-active DPTTZ ligands differs ca. 1 Å from one system to another. Spectroelectrochemical study detects the formation of IVCT band at the NIR region between cofacially oriented DPTTZ molecules in both MOFs. Transient spectroscopy shows faster charge separation as well as charge recombination when intra-dimer distance is lesser (in MOF 2 ) due to stronger electronic coupling. We quantify the extent of IVCT by charge transfer integral calculation; and also by optical pump terahertz probe spectroscopy, where MOF 2 shows three times higher carrier mobility due to lesser inter-DPTTZ distance than MOF 1 . These findings reveal a more localized aspect of through-space IVCT between cofacially organized redox-active pair in a three-dimensional framework.     

Reactive sensing of gold (III) by coumarin tethered fluorescent probe through alkyne activation

A novel strategy, involving anchoring and un-anchoring of coumarin based fluorophore, has been established for the selective detection of Au³⁺ species. Selective sensing of Gold (Au³⁺) was triggered due to alkynophilicity of gold ions to create lateral fluorescence of a latent fluorophore. The 4-methyl-2-oxo-2H-chromen-7-yl 2-(2-phenylethynyl) benzoate (CEB) probe was synthesized by reacting 7-hydroxy-4-methylcoumarin with iodo-benzoic acid. CEB probe has an absorption at 300 nm and 335 nm which decreases gradually and new absorption appeared at 406 nm due to Au³⁺ promoted ester hydrolysis selectively over other metal ions with great sensitivity, which accompanies a turn on fluorescence change produced by 7-hydroxy coumarin. The principle behind this sensing strategy is activation of triple bond induced uniquely by Au⁺³ ions leading to cascade and delivers active fluorophore. The sensing mechanism was proposed and supported by ¹H NMR, MS and TD-DFT experiments. The density functional theory (DFT) and time dependent density functional theory (TD-DFT) theoretical results of the CEB-probe and Au³⁺ reaction is in good agreement with the experimental results. Additionally, probe could be well incorporated onto the test strips for effective detection of Au^3+.     

Biosynthesized Zinc Oxide Nanoparticles as Efficient Photocatalytic and Antimicrobial Agent

This work reports an innovative, effortless and inexpensive method for the preparation of ZnO nanoparticles by green approach using leaf extract of Piper betleas a reducing-stabilizing negotiator. The prepared ZnO NPs were characterized through XRD, FTIR, UV–Visible spectroscopy, and EDX etc. The band gap energy of the sample was estimated as 3.41 eV which is larger than the bulk ZnO (E_g?=?3.37 eV). The observed blue shift is attributed to the quantum confinement of excitons. FTIR analysis showed the presence of alkaloids, flavonoids, polyphenols, and terpenoid. TEM analysis showed that each nanoparticle comprised of 1 to 2 nano-crystallites. Photocatalytic activity results revealed that ZnO-NPs prepared through green synthesis route were found to be efficient in the degradation of toxic reactive red dye with degradation efficiency of 96.4% having high photodegradation rate-constant of 1.6?×?10^–2 min^?1. As an antimicrobial agent, the ZnO NPs are effective against both gram-positive (Bacillus subtilis) and negative bacteria (Escherichia coli), with the zones of clearance as 16.4 and 14.3 mm, respectively. Therefore, present research signifies an effective approach to utilize as-prepared ZnO NPs as efficient photocatalysts as well as antimicrobial agent.

     

Design,synthesis, molecular docking,and biological studies of novel phytoestrogen-tanaproget hybrids

A diverse range of novel and highly functionalized flavonoid-based tanaproget hybrids were synthesized and evaluated in vitro for their antimicrobial and antiproliferative activities. Novel products were synthesized in good yields (81–95%) under Pd-catalyzed reaction from bromo flavones and tanaproget boronic acids within 18–20 min at 60 °C. Bioassay results exhibited excellent activities against both hormone-dependent and hormone-independent human breast cancer cells (MCF-7, MDA-MB-231, DU-145, PC-3, and HeLa). Among them, compounds 4e, 9a, 9c, 9e, 9 g, 9 h, 9 m, and 9n displayed excellent activity. Compounds 4d, 4o, and 9o were found equally potent against C. albicans compared to fluconazole. Compound 5c showed better antibacterial activity against S. aureus. Compounds 5a, 9i, 9o, and 10c have shown admirable antibacterial activity against E. coli.     

Recent advancement in the synthesis of phenoxazine derivatives and their analogues

In recent years, angular and linear phenoxazines and their derivatives and polymers have attracted much attention due to their great pharmacological and industrial utility. So it becomes imperative to review the work done in this area more frequently. Therefore, various synthetic routes for phenoxazines are reviewed here comprehensively.