Tough, durable and strongly bonded self-healing cartilage-mimicking noncovalently assembled hydrogel nanostructures: the interplay between experiment and theory.

High-strength, strongly bonded and self-healing materials are of great interest for several applications; however, the experimental and design of all such properties in a single material is challenging. In the present work, inspired by cartilage tissue, polyacrylamide (PAM)-based tough and durable dimer (PAM-Ag and PAM-BNOH) and trimer (PAM-Ag-BNOH) nanocomposites were synthesized by encapsulating silver (Ag) and hydroxylated hexagonal boron nitride (BNOH). Strong interfacial interaction was achieved by introducing (computational modelling and DFT approaches) noncovalent bonds in the dimer and trimer nanohybrids.

Particle surface engineering at the nano-micro scale interfaces of metal-nonmetal bonded polymeric coatings: experimental and evaluations.

Polyvinyl alcohol (PVA) is a well-known and cost-effective synthetic polymer that offers a variety of applications, including medical, food, aerospace, automotive, and material industries, for the construction of structures. However, the weak adhesion, low wear resistance, and mechanical properties of PVA usually limit their functionality and durability. Herein, the strength and bonding of the polymeric matrix were enhanced by metallization and reinforcement of carbonaceous allotropes.

Translational applications of magnetic nanocellulose composites.

Nanocellulose has emerged as a potential 'green' material owing to its inimitable properties. Furthermore, the significant development in technology has facilitated the design of multidimensional nanocellulose structures, including one-dimensional (1D: microparticles and nanofibers), two-dimensional (2D: coatings), and three-dimensional (3D: hydrogels/ferrogels) composites. In this case, nanocellulose composites blended with magnetic nanoparticles represent a new class of hybrid materials with improved biocompatibility and biodegradability.

Molecularly imprinted AgS quantum dots with high photocatalytic activity for dye removal: Experimental and DFT insights.

Molecular imprinted polymers (MIPs) were developed by carrying out the cocktail solution of Template ((Salata, 2004)-Gingerol), monomer, crosslinker, and AgS Quantum Dots (QDs) by ex-situ dissolved in an appropriate solvent, resulting in an efficient crosslinked polymer composite. Degradation of Alizarin red S (ARS) dye and yellowish sunset (SY) azo dye under visible light irradiation was reported first time by the introduction of prepared MIPs composite. In this research, the result shows efficient photocatalyt activity of AgS-MIPs composite for the degradation of AR and SY dye with degradation% (80%) and (84%) in the aqueous wastewater.

Small molecular donor materials based on --bridged BODIPY dimers with a triphenylamine or carbazole unit for efficient organic solar cells.

Herein, we have designed and synthesized two novel BODIPY dimer-based small molecules, denoted as ZMH-1 and ZMH-2, covalently linked and functionalized with triphenylamine (TPA) (ZMH-1) and carbazole (C) (ZMH-2) units as the electron donor at the 3- and 5-positions of the BODIPY core, respectively. Their optical and electrochemical properties were investigated. We have fabricated all small molecule bulk heterojunction organic solar cells using these BODIPY-based small molecules as electron donors along with fullerene derivative (PCBM) and medium bandgap non-fullerene acceptor IDT-TC as electron acceptors.

Advancement in Fabrication and Characterization Techniques of Nanocomposites.

Advancements in the field of materials research have unveiled numerous unparalleled features, such as mechanical properties, clinical advances, interfacial strengthening, and porosities, providing a wide range of applications. The employment of any material begins with fabrication and characterization, demanding expertise for the effective execution of the investigation. This review encompasses the details of the working principles of some significant and frequently used fabrication and characterization techniques for various material categories, including pellets and coatings.

Electrodeposited carbon nanostructured nickel composite coatings: A review.

The utilization of high-strength materials that can retain their strength after successive use under high mineral moisture (maximum weight of 1098 kg) for aerospace, automotive, and electromagnetic devices is challenging. Generally, coatings of nickel (Ni) and its alloys are utilized in the aforementioned applications, but the continuous use of the system degrades its mechanical stability and structural integrity. For the automotive and aerospace uses, the material should have high mechanical strength, wear tolerance, corrosion resistance, and magnetism.

Nanodiamond-structured zinc composite coatings with strong bonding and high load-bearing capacity.

The aerospace and automotive industries find that relying solely on the intrinsic resistance of alloys is inadequate to safeguard aircraft and automotive structural components from harsh environmental conditions. While it is difficult to attribute accidents exclusively to coating failure due to the involvement of multiple factors, there are instances where defects in the coating initiate a wear or degradation process, leading to premature and unplanned structural failures. Metallic coatings have been introduced to protect the aircraft mainly from wear due to the extreme temperatures and moisture exposure during their service life.

Development of fluorescent carbon nanoparticles from flower for the sensitive and selective detection of Cr: a collective experimental-computational approach.

Herein, blue-emitting carbon nanoparticles (CNPs) were synthesized using the flower for the highly selective and sensitive detection of Cr ions in aqueous media using a simple, green, and cost-effective approach, and computational experiments were also performed. The prepared CNPs were well-dispersed in water with an average diameter of 12 nm and functionalized with carbonyl, hydroxyl and carboxylic acid groups. The decrease in the fluorescence intensity of the CNPs with an increase in the content of Cr provided an important signal for the sensitive and selective detection of Cr in aqueous media.

Stone-Wales Defect in Graphene.

2D graphene the most investigated structures from nanocarbon family studied in the last three decades. It is projected as an excellent material useful for quantum computing, artificial intelligence, and next generation advanced technologies. Graphene exists in several forms and its extraordinary thermal, mechanical, and electronic properties, principally depend on the kind of perfection of the hexagonal atomic lattice.

Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments.

The synthesis and characterization of two new Schiff base ligands containing 1,2,4-triazole moieties and their oxovanadium(IV) complexes have been reported. The ligands and their complexes were studied by ultraviolet-visible (UV-Vis), Fourier transform infrared (FTIR), proton nuclear magnetic resonance (H NMR), electron paramagnetic resonance (EPR), X-ray diffraction (XRD), conductivity measurement, cyclic voltammetry (CV), and elemental analyses. The molar conductance of oxovanadium(IV) complexes were found to be relatively low, depicting their non-electrolytic nature.

Recent advances in design and characterization of superalkali-based materials and their potential applications: A review.

In the advancement of novel materials, chemistry plays a vital role in developing the realm where we survive. Superalkalis are a group of clusters/molecules having lower ionization potentials (IPs) than that of the cesium atom (3.89 eV) and thus, show excellent reducing properties.

Novel and Polynuclear K- and Na-Based Superalkali Hydroxides as Superbases Better Than Li-Related Species and Their Enhanced Properties: An Ab Initio Exploration.

Hydroxides of superalkalis (particularly, K- and Na-related species) are shown for the first time to function as superbases. A new small series of hydroxides (XM OH) is designed based on superalkali species (XM ) where M (K and Na) is alkali metal atoms, is the maximal formal valence of the central atom X (F, O, and N), and ≥ 1. To probe whether such fascinating polynuclear superalkali hydroxides (SAHs), especially the K- and Na-associated moieties are as basic as the representative alkali metal hydroxides (KOH, NaOH, and LiOH) as well as similar Li-based SAHs, a comprehensive computational exploration (in the gas phase) has been reported using the framework of an ab initio method.

Computational Study on the Structure, Stability, and Electronic Feature Analyses of Trapped Halocarbons inside a Novel Bispyrazole Organic Molecular Cage.

Computational experiments on a novel crystal (Bharadwaj , , 369-375) having a series of seven host-guest complexes (HGCs) where the host species belong to the family of a novel bispyrazole organic cryptand () and their structural, stability, and the electronic feature analyses have been reported using the quantum chemical calculation approach. This report systematically unravels an inclusive theory-based experiment on the well-known guest solvents () like halocarbon solvents [ (two orientations), , , , and ] and a few model chlorofluorocarbons (CFCs) ( , , and ) trapped inside the host () cryptand, which are the crux in forming the structures of biological and supramolecular systems. Using the implicitly dispersion-corrected DFT (M06-2X/6-31G*) approach, the molecular cage and its host-guest capabilities were evaluated for the encapsulation of the above said halocarbon solvents as well as the CFC models.

High-Strength, Strongly Bonded Nanocomposite Hydrogels for Cartilage Repair.

Polyacrylamide-based hydrogels are widely used as potential candidates for cartilage replacement. However, their bioapplicability is sternly hampered due to their limited mechanical strength and puncture resistance. In the present work, the strength of polyacrylamide (PAM) hydrogels was increased using titanium oxide (TiO) and carbon nanotubes (CNTs) separately and a combination of TiO with CNTs in a PAM matrix, which was interlinked by the bonding between nanoparticles and polymers with the deployment of density functional theory (DFT) approach.

Synthesis, biological evaluation and molecular docking studies of novel quinazolinones as antitubercular and antimicrobial agents.

In the present study, a series of novel quinazolinone hybrids, viz. triazepino-quinazolinones 4, thiazolo-triazolo-quinazolinones 7 and triazolo-quinazolinones 8 have been synthesized from the key intermediate 3-(substituted phenyl)-2-hydrazinoquinazolin-4(3H)-ones 3. All the newly synthesized compounds were characterized by means of spectral (IR, H NMR, C NMR) and elemental analysis.

A review on hydroxyapatite coatings for the biomedical applications: experimental and theoretical perspectives.

The production of hydroxyapatite (HAP) composite coatings has continuously been investigated for bone tissue applications during the last few decades due to their significant bioactivity and osteoconductivity. Herein, we highlight the recent experimental and theoretical progresses on HAP coatings, which may bridge the existing gap between theory and practice. The experimental studies mainly deal with electrochemical (EC) and electrophoretic (EP) deposition for the synthesis of nano-HAP in the form of coatings.

Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach.

A new approach to quantify hydrogen bond strengths based on interaction coordinates (HBSBIC) is proposed and is very promising. In this research, it is assumed that the projected force field of the fictitious three atoms fragment (DHA) where D is the proton donor and A is the proton acceptor from the full molecular force field of the H-bonded complex characterizes the hydrogen bond. The "interaction coordinate (IC)" derived from the internal compliance matrix elements of this three-atom fragment measures how the DH covalent bond (its electron density) responds to constrained optimization when the HA hydrogen bond is stretched by a known amount (its electron density is perturbed by a specified amount).

Quantification of Aromaticity Based on Interaction Coordinates: A New Proposal.

Attempts to establish degrees of aromaticity in molecules are legion. In the present study, we begin with a fictitious fragment arising from only those atoms contributing to the aromatic ring and having a force field projected from the original system. For example, in benzene, we adopt a fictitious C6 fragment with a force field projected from the full benzene force field.

Crystal Structure of Mycobacterium tuberculosis H37Rv AldR (Rv2779c), a Regulator of the ald Gene: DNA BINDING AND IDENTIFICATION OF SMALL MOLECULE INHIBITORS.

Here we report the crystal structure of M. tuberculosis AldR (Rv2779c) showing that the N-terminal DNA-binding domains are swapped, forming a dimer, and four dimers are assembled into an octamer through crystal symmetry. The C-terminal domain is involved in oligomeric interactions that stabilize the oligomer, and it contains the effector-binding sites.

Synthesis, molecular modeling and bio-evaluation of cycloalkyl fused 2-aminopyrimidines as antitubercular and antidiabetic agents.

An economical and efficient one step synthesis of a series of 8-(arylidene)-4-(aryl)-5,6,7,8-tetrahydro-quinazolin-2-ylamines and 9-(arylidene)-4-(aryl)-6,7,8,9-tetrahydro-5H-cycloheptapyrimidin-2-ylamines by the reaction of bis-benzylidene cycloalkanones and guanidine hydrochloride in presence of NaH has been developed. All the synthesized compounds were evaluated against Mycobacterium tuberculosis H(37)Rv strain and the α-glucosidase and glycogen phosphorylase enzymes. Few of the compounds have shown interesting in vitro activity with MIC up to 3.

Application of click chemistry towards an efficient synthesis of 1,2,3-1H-triazolyl glycohybrids as enzyme inhibitors.

An efficient synthesis of novel 1,2,3-1H-triazolyl glycohybrids with two or more than two sugar units or a chromenone moiety via copper-catalysed azide-alkyne cycloaddition (CuAAC), a 1,3-dipolar cycloaddition of glycosyl azides to 2,3-unsaturated alkynyl glycosides or propargyloxy coumarins is described. The synthesised glycohybrids were screened for their α-glucosidase, glycogen phosphorylase and glucose-6-phosphatase inhibitory activities. A few of the glycohybrids showed promising inhibitory activities against these enzymes.

Antimicrobial studies of some novel quinazolinones fused with [1,2,4]-triazole, [1,2,4]-triazine and [1,2,4,5]-tetrazine rings.

Three series of novel and new fused heterocyclic systems, viz. triazolo[4,3-a]-quinazolin-7-ones (4), [1,2,4,5]-tetrazino[4,3-a]-quinazolin-8-ones (6) and indolo[2,3-c][1,2,4]-triazino[4,3-a]-quinazolin-8-ones (8) have been synthesized from the key intermediate 3-(substituted-phenyl)-2-hydrazino-quinazolin-4-ones (3). Thus, condensation of (3) with appropriate aromatic acids in the presence of DCC in dichloromethane afforded the fused system (4), while reaction of (3) with isatin in methanol gave the corresponding Schiff base (7) which on cyclodehydration furnished another fused heterocyclic system (8).