An overview of matrix metalloproteinase-12 in multiple disease conditions, potential selective inhibitors, and drug designing strategies.

Matrix metalloproteases (MMPs) are the proteolytic enzymes accountable for extracellular matrix (ECM) modification through their Zn-dependent catalytic activity. Among these, MMP-12 is one of the crucial MMPs that contributes to various disease states including different types of cancers and other major pathophysiological conditions including COPD, asthma, emphysema, skin diseases, arthritis, vascular diseases, and neurological disorders. The majority of the MMP-12 inhibitors should have three constitutional pharmacophoric features (i.

Pharmacophore modeling, 3D-QSAR, and MD simulation-based overture for the discovery of new potential HDAC1 inhibitors.

Histone deacetylases (HDACs) are important epigenetic regulators that modulate the activity of histone and non-histone proteins leading to various cancers. Histone deacetylase 1 (HDAC1) is a member of class 1 HDAC family related to different cancers. However, the nonselective profile of existing HDAC1 inhibitors restricted their clinical utility.

Correction: Understanding selective sensing of human serum albumin using a D-π-A probe: a photophysical and computational approach.

Correction for 'Understanding selective sensing of human serum albumin using a D-π-A probe: a photophysical and computational approach' by Anamika Bandyopadhyay , , 2024, , 10719-10735, https://doi.org/10.1039/D4TB01229A.

Understanding selective sensing of human serum albumin using a D-π-A probe: a photophysical and computational approach.

The human serum albumin (HSA) level is a valuable indicator of an individual's health status. Therefore, its detection/estimation can be used to diagnose several diseases. In this work, we have developed a series of donor-π-acceptor probes, which were found to selectively detect HSA over BSA (bovine serum albumin).

Synthesis and antiproliferative potency of 1,3,4-thiadiazole and 1,3-thiazolidine-4-one based new binary heterocyclic molecules: cell-based anticancer studies.

Herein, we report the synthesis and anticancer properties of 21 new 1,3,4-thiadiazole-2-yl-imino-thiazolidine-4-one containing binary heterocyclic molecules. Cytotoxicity of the synthesized molecules was evaluated on various cancer cell lines (MCF-7, PC3, 4T1, MDA-MB-231, and MOC2) and normal human embryonic cell lines (HEK-293) MTT assay. The cytotoxicity data of developed compounds was compared with the reference anticancer molecule BG45, a selective inhibitor of the HDAC3 enzyme.

Ferulic acid-g-tamarind gum/guar gum based in situ gel-forming powders as wound dressings.

The current research endeavour aimed to synthesize ferulic acid grafted tamarind gum/guar gum (FA-g-TG/GG) based powders as wound dressings, which could form in situ gels upon contact with wound exudates. In this context, variable amounts of FA were initially grafted with TG via the Steglich esterification reaction protocol and the resulting conjugates were subsequently amalgamated with GG and lyophilized to produce dry powders (F-1 - -F-3) with average particle size within 5.10-5.

Discerning toxic nerve gas agents a distinguishable 'turn-on' fluorescence response: multi-stimuli responsive quinoline derivatives in action.

We have successfully synthesized quinoline derivatives that exhibit easy scalability and responsiveness to multiple stimuli. These derivatives are capable of forming self-assembled nanoscopic aggregates in an aqueous medium. Consequently, when placed in an aqueous environment, we observe dual fluorescence originating from both twisted intramolecular charge transfer and aggregation-induced emission.

Small-molecule-induced epigenetic rejuvenation promotes SREBP condensation and overcomes barriers to CNS myelin regeneration.

Remyelination failure in diseases like multiple sclerosis (MS) was thought to involve suppressed maturation of oligodendrocyte precursors; however, oligodendrocytes are present in MS lesions yet lack myelin production. We found that oligodendrocytes in the lesions are epigenetically silenced. Developing a transgenic reporter labeling differentiated oligodendrocytes for phenotypic screening, we identified a small-molecule epigenetic-silencing-inhibitor (ESI1) that enhances myelin production and ensheathment.

Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches.

DNA methyl transferases (DNMTs) are one of the crucial epigenetic modulators associated with a wide variety of cancer conditions. Among the DNMT isoforms, DNMT1 is correlated with bladder, pancreatic, and breast cancer, as well as acute myeloid leukemia and esophagus squamous cell carcinoma. Therefore, the inhibition of DNMT1 could be an attractive target for combating cancers and other metabolic disorders.

HSA over BSA: Selective detection of Human Serum Albumin via a naphtho [2,1-b] furan-based system.

Human serum albumin (HSA) is an important biomarker that can be used for the early diagnosis of many diseases. In this work, a TICT probe bearing fused naphtho-furan scaffold (NPNF) was developed and employed in the selective turn-on sensing of HSA. The probe's selectivity towards HSA was observed using steady-state fluorescence experiments, with limit of quantitation in micromolar levels.

Development and Validation of a Fluorogenic Probe for Lysosomal Zinc Release.

Zinc homeostasis, which allows optimal zinc utilization in diverse life processes, is responsible for the general well-being of human beings. This paper describes developing and validating an easily accessible indole-containing zinc-specific probe in the cellular milieu. The probe was synthesized from readily available starting materials and was subjected to steady-state fluorescence studies.

To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE.

Molecules relying on the excited-state intramolecular proton transfer/excited-state proton transfer (ESIPT/ESPT) mechanism are widely used in material science. In the current work, a known β-carboline-based probe TrySy was used to selectively detect explosive trinitrotoluene (TNT) in water. Compared to conventional TNT sensing, which relies mainly on the quenching of the fluorescence signal, TrySy could perform nanomolar detection of TNT via ESPT destabilization and AIE, with a significant fluorescence output.

Pharmacophore-based virtual screening, 3D QSAR, Docking, ADMET, and MD simulation studies: An in silico perspective for the identification of new potential HDAC3 inhibitors.

Histone deacetylase 3 (HDAC3) is an epigenetic regulator that involves gene expression, apoptosis, and cell cycle progression, and the overexpression of HDAC3 is accountable for several cancers, neurodegeneracy, and many other diseases. Therefore, HDAC3 emerged as a promising drug target for the novel drug design. Here, we carried out the pharmacophore modeling using 50 benzamide-based HDAC3 selective inhibitors and utilized it for PHASE ligand screening to retrieve the hits with similar pharmacophore features.

Selective HDAC3 Inhibitors with Potent In Vivo Antitumor Efficacy against Triple-Negative Breast Cancer.

HDAC3 modulation shows promise for breast cancer, including triple-negative cases. Novel -hydrazide-based HDAC3 inhibitors were designed and synthesized. Lead compound exhibited potent HDAC3 inhibition (IC = 14 nM) with at least 121-fold selectivity.

Technological solutions for NO, SO, and VOC abatement: recent breakthroughs and future directions.

NO, SO, and carbonaceous volatile organic compounds (VOCs) are extremely harmful to the environment, and their concentrations must be within the limits prescribed by the region-specific pollution control boards. Thus, NO, SO, and VOC abatement is essential to safeguard the environment. Considering the importance of NO, SO, and VOC abatement, the discussion on selective catalytic reduction, oxidation, redox methods, and adsorption using noble metal and non-noble metal-based catalytic approaches were elaborated.

Synergistically Driven CoCr-LDH@VNiS as a Bifunctional Electrocatalyst for Overall Water Splitting and Flexible Supercapacitors.

Utilizing alternative energy sources to fossil fuels has remained a significant issue for humanity. In this context, efficient earth-abundant bifunctional catalysts for water splitting and energy storage technologies like hybrid supercapacitors have become essential for achieving a sustainable future. Herein, CoCr-LDH@VNiS was synthesized by hydrothermal synthesis.

Electrochemical Performance of Polymer-Derived Silicon-Oxycarbide/Graphene Nanoplatelet Composites for High-Performance Li-Ion Batteries.

Amorphous polymer-derived silicon-oxycarbide (SiOC) ceramics have a high theoretical capacity and good structural stability, making them suitable anode materials for lithium-ion batteries. However, SiOC has low electronic conductivity, poor transport properties, low initial Couloumbic efficiency, and limited rate capability. Therefore, there is an urgent need to explore an efficient SiOC-based anode material that could mitigate the abovementioned limitations.

Visible light sensing of ions by a cyanoquinoxaline 1,4-dioxide-based probe and its applications.

Inducting newer fluorophores for colourimetry/fluorimetry-assisted analyte sensing is of great importance. Towards this end, we have shown the application of quinoxaline-1,4-dioxide bioactive molecules for the first time as potential probes for cations and anions. The molecule (ACQ) used in this study is soluble in water and provides specific colour output upon interaction with copper and palladium ions.

Durability studies of underwater superoleophobic graphene oxide coated wire mesh.

Due to the increased industrial oily wastewater, developing a successful oil/water separation mechanism is a ubiquitous challenge. As oil/water separation is an interfacial phenomenon, a straightforward way is to utilize the special wettability of novel materials towards oil and water. In this work, we intend to construct a durable membrane/mesh that can have a selective response towards oil and water based on the difference in surface tension.

Spirocyclic rhodamine B benzoisothiazole derivative: a multi-stimuli fluorescent switch manifesting ethanol-responsiveness, photo responsiveness, and acidochromism.

Multi-stimuli fluorescent switching materials have been extensively employed in chemistry, biochemistry, physics, and materials science. Although rhodamine-based spirolactams have been specifically considered for metal ion sensing by photoluminescence, only some of them manifest photochromic behavior, and further development of rhodamine B (RHB)-based photochromic materials is required. RHB and its cyclic amides are advantageous in various sensing applications owing to their colorimetric responses to external stimulation.

Free energy landscape of wrapping of lipid nanocluster by polysaccharides.

Wrapping of a 20-mer cholesterol nano-cluster (CHL-nanoC) by two widely different types of β-glucan polysaccharides (23-25 mers) having significantly varying glycosidic linkage patterns and side chains is studied by Well-Tempered MetaDynamics (WT-MetaD) simulations. The problem has its relevance in the faecal sterol and bile acid excretion in humans and the role of dietary fibres in aiding the process and combating dyslipidemia. Additionally, the distinctive collective variables studied here can be extended for modeling of polymer wrapped soft clusters/nano-particles in general.

Deep Eutectic Solvent-Enabled Plasmonic Nanocellulose Aerogel: On-Demand Three-Dimensional (3D) SERS Hotspot Based on Collapsing Mechanism.

Exceptional surface enhanced Raman scattering (SERS) can be achieved by on-demand mechanisms mediated by the formation of three-dimensional (3D) network supporting hotspots. Herein, a deep eutectic solvent (DES) is used to fabricate plasmonic aerogels as sustainable SERS substrates consisting of different gold nanoparticle (AuNP) heterostructures synthesized in the presence of cellulose nanocrystals (CNCs). This analytical approach is based on the AuNPs 3D arrangement within the CNC matrix, where the transient inter-CNCs interactions collapse after loading with the analyte aqueous solution, forming hotspots on demand.

HDAC5 RNA interference ameliorates acute renal injury by upregulating KLF2 and inhibiting NALP3 expression in a mouse model of oxalate nephropathy.

Krüppel-like factor 2 (KLF2) and NLR family pyrin domain containing 3 (NALP3) are important regulators of macrophage activation in the context of various pathological conditions. NALP3 also plays an important role in the maturation of IL-1 β which is central to the pathogenesis of acute oxalate nephropathy. The functional role of KLF2 and regulation of both KLF2 and NALP3 in the pathogenesis of acute oxalate nephropathy is comparably less studied.

Cyclic cystine knot and its strong implication on the structure and dynamics of cyclotides.

The archetypal Viola odorata cyclotide cycloviolacin-O1 and its seven analogs, created by partial or total reduction of the three native S-S linkages belonging to the "cyclic cystine knot" (CCK) motif are studied for their structural and dynamical diversities using molecular dynamics simulations. The results indicate interesting interplay between the constraints imposed by the S-S bonds on the dynamical modes and the corresponding structure of the model peptide. Principal component analysis brings out the variation in the extent of dynamical freedom along the peptide backbone for each model.