Design, synthesis, and anticancer evaluation of N4-substituted thiosemicarbazones derived from ortho- and para-ethoxy-benzaldehydes.

R - C(S) - NH - N = CH - R [R = o-OCHCH & R = CHN (2-EBP), R = o-OCHCH & R = CHNO (2-EBM), R = p-OCHCH & R = CHN (4-EBP), and R = p-OCHCH & R = CHNO (4-EBM)] have been synthesized. The ligands have been verified via various spectroscopic methods such as IR, NMR, etc. Single-crystal X-ray diffraction methods were applied to identify the structure of 4-EBP.

Exploring potential GPR55 agonists using virtual screening, molecular docking and dynamics simulation studies.

GPR55, an orphan GPCR, holds significance in the context of neurological disorders and its activation is important for regulating neurological responses. This has led us to uncover and explore a set of ligands which may act as potential agonists. We have predicted the GPR55 structural model followed by molecular docking, dynamics simulation studies, free energy landscape and MMPBSA analyses to study the dynamic nature of GPR55 in the presence of different ligands.

Sclareolide as Antifungal Strategy Against : Unveiling Its Mechanisms of Action.

Cryptococcal infection commonly begins as an opportunistic infection in humans, however, this can escalate to a systemic or life-threatening form in immunocompromised individuals. Here, we aim to identify novel antifungal molecules from plants resources. Sclareolide, a phytochemical classified as a sesquiterpene lactone, was assessed against H99.

Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1.

Sphingosine kinases (SphKs) are a group of important enzymes that circulate at low micromolar concentrations in mammals and have received considerable attention due to the roles they play in a broad array of biological processes including apoptosis, mutagenesis, lymphocyte migration, radio- and chemo-sensitization, and angiogenesis. In the present study, we constructed three classification models by four machine learning (ML) algorithms including naive bayes (NB), support vector machine (SVM), logistic regression, and random forest from 395 compounds. The generated ML models were validated by fivefold cross validation.

From Concept to Cure: The Road Ahead for Ruthenium-Based Anticancer Drugs.

The evolution of chemotherapy, especially the dawn of metal-based drugs, represents a transformative era in cancer treatment. From the serendipitous discovery of mustard gas's cytotoxic effects to the sophisticated development of targeted therapies, chemotherapy has significantly refined. Central to this progression is the incorporation of metal-based compounds, such as platinum (Pt), ruthenium (Ru), and gold (Au), which offer unique mechanisms of action, distinguishing them from organic therapeutics.

3-Ethoxysalicylaldimine-based symmetrical azine-linked luminogen exhibiting ESIPT and bright orange colour AIE behaviour with live cell bioimaging application.

Herein, we describe the design and development of a new cell-permeable aggregation-induced emission (AIE) active 3-ethoxysalicylaldimine-based symmetrical azine molecule HDBE. The synthesized compound underwent comprehensive investigation of different spectroscopic methods, like NMR, mass and single crystal X-ray diffraction analysis. The fluorophore HDBE exhibited the bright orange colour AIE behaviour in THF-HO mixture.

Small molecule interactions with biomacromolecules: selective sensing of human serum albumin by a hexanuclear manganese complex - photophysical and biological studies.

A covalently bonded hexanuclear neutral complex, [Mn(μ-O)(3-MeO-salox)(OAc)(HO)] (1), has been synthesized and characterized by single crystal X-ray diffraction analysis along with IR and HRMS studies. Complex 1 has been found to selectively interact with human serum albumin (HSA), a model transport protein. The interaction of 1 with HSA was investigated by monitoring the change in the absorbance value of HSA at = 280 nm with increasing concentration of 1.

Multifaceted exploration of acylthiourea compounds: In vitro cytotoxicity, DFT calculations, molecular docking and dynamics simulation studies.

This study reports the synthesis and analysis of biologically active acylthiourea compounds (1 and 2) with a cyclohexyl moiety. The compounds were characterized using UV-Visible, FT-IR, H/C NMR, and elemental analysis. The crystal structure of 2 was solved, revealing intra- and inter-molecular hydrogen bonds.

Targeting Glioblastoma: Efficacy of Ruthenium-Based Drugs.

Ruthenium compounds offer improved selectivity and fewer side effects compared to platinum-based drugs in glioblastoma treatment. Insights into their interactions with transferrin suggest targeted drug delivery, while photoactivated chemotherapy is a novel cytotoxic approach in tumor tissues.

Biomolecular Interactions and Anticancer Mechanisms of Ru(II)-Arene Complexes of Cinnamaldehyde-Derived Thiosemicarbazone Ligands: Analysis Combining In Silico and In Vitro Approaches.

Our study focuses on synthesizing and exploring the potential of three N-(4) substituted thiosemicarbazones derived from cinnamic aldehyde, alongside their Ru(II)-(η -p-cymene)/(η-benzene) complexes. The synthesized compounds were comprehensively characterized using a range of analytical techniques, including FT-IR, UV-visible spectroscopy, NMR (H, C), and HRMS. We investigated their electronic and physicochemical properties via density functional theory (DFT).

A substituent-modified new salicylaldehyde-diphenyl-azine based AIEgen: A promising skeleton for copper ion sensor.

In this study, we have reported a novel 4-bromo-salicylaldehyde-diphenyl-azine (B-1), a new member of salicylaldehyde-diphenyl-azine (SDPA) family known for its excellent sensing properties. In contrast to the previously reported AIEgens, we found that the bromo-substitution at the 4th position of the salicylaldehyde moiety blue-shifted the emission by 10 and 15 nm as compared to the unsubstituted (Tong et.al 2017) and Bromo at the 5th position (Jain et.

Copper-mediated cyclization of thiosemicarbazones leading to 1,3,4-thiadiazoles: Structural elucidation, DFT calculations, in vitro biological evaluation and in silico evaluation studies.

Cancer's global impact necessitates innovative and less toxic treatments. Thiosemicarbazones (TSCs), adaptable metal chelators, offer such potential. In this study, we have synthesized N (4)-substituted heterocyclic TSCs from syringaldehyde (TSL1, TSL2), and also report the unexpected copper-mediated cyclization of the TSCs to form thiadiazoles (TSL3, TSL4), expanding research avenues.

Host-guest interactions of coumarin-based 1,2-pyrazole using analytical and computational methods: Paper strip-based detection, live cell imaging, logic gates and keypad lock applications.

A novel Coumarin-based 1,2-pyrazole, HCPyTSC is synthesised and characterized. The chemosensor has been shown to have efficient colourimetric and fluorescence sensing capabilities for the quick and selective detection of fluoride and copper ions. At 376 and 430 nm, the HCPyTSC exhibits selective sensing for Cu and F ions.

A Simple Selective Probe for Lysine Detection in Tablets, Food Samples and Cells.

A novel probe ITQ (9-(((E)-1 H-inden-1-ylidene)methyl)-8-(3-(((E)-1 H-inden-1-ylidene)methyl)phenoxy)-2,3,6,7-tetrahydro-1 H,5 H-pyrido[3,2,1ij]quinolone) was successfully designed and synthesized to detect amino acid lysine (Lys). The selective sensing behavior of the probe ITQ was observed using absorption and emission spectral results. Further, the probe ITQ exhibits a strong binding affinity for Lys [1.

MOFs as Versatile Catalysts: Synthesis Strategies and Applications in Value-Added Compound Production.

Catalysts played a crucial role in advancing modern human civilization, from ancient times to the industrial revolution. Due to high cost and limited availability of traditional catalysts, there is a need to develop cost-effective, high-activity, and nonprecious metal-based electrocatalysts. Metal-organic frameworks (MOFs) have emerged as an ideal candidate for heterogeneous catalysis due to their physicochemical properties, hybrid inorganic/organic structures, uncoordinated metal sites, and accessible organic sections.

A Reversible Fluorescent Chemosensor for the Selective Detection of Cu and CN ions by Displacement Approach.

A novel fluorescence chemosensor BDP (2-(1-(benzothiazol-2-yl)-5-(4-(diphenylamino)phenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenol) has been synthesized and its sensing behavior has been screened towards various cations by absorption, emission and mass spectroscopic techniques. The probe BDP detects Cu ions preferentially over other metal ions, and the resulting BDP-Cu ensemble acts as a secondary sensor for cyanide anion detection over other anions. The fluorescence intensity of the probe BDP is quenched when it comes into contact with Cu ions, but it is increased reversibly when it comes into contact with cyanide anion, according to spectroscopic measurements.

Effective and Selective Ru(II)-Arene Complexes Containing 4,4'-Substituted 2,2' Bipyridine Ligands Targeting Human Urinary Bladder Cancer Cells.

Cisplatin-based chemotherapy is a common regimen for bladder cancer, a life-threatening cancer with more than 500,000 new cases worldwide annually. Like many other metallodrugs, cisplatin causes severe side effects for its general toxicity. Organoruthenium is known for its structural stability, good anticancer activity, and possible low general toxicity.

Ru(II)--Cymene Complexes of Furoylthiourea Ligands for Anticancer Applications against Breast Cancer Cells.

Half-sandwich Ru(II) complexes containing nitro-substituted furoylthiourea ligands, bearing the general formula [(--cymene)RuCl(L)] (-) and [(--cymene)RuCl(L)(PPh)] (-), have been synthesized and characterized. In contrast to the spectroscopic data which revealed monodentate coordination of the ligands to the Ru(II) ion a "S" atom, single crystal X-ray structures revealed an unusual bidentate N, S coordination with the metal center forming a four-membered ring. Interaction studies by absorption, emission, and viscosity measurements revealed intercalation of the Ru(II) complexes with calf thymus (CT) DNA.

A review of recent developments of metal-organic frameworks as combined biomedical platforms over the past decade.

Metal-organic frameworks (MOFs), also called porous coordination polymers, represent a class of crystalline porous materials made up of organic ligands and metal ions/metal clusters. Herein, an overview of the preparation of different metal-organic frameworks and the recent advances in MOF-based stimuli-responsive drug delivery systems (DDSs) with the drug release mechanisms including pH-, temperature-, ion-, magnetic-, pressure-, adenosine-triphosphate (ATP)-, HS-, redox-, responsive, and photoresponsive MOF were rarely introduced. The combination therapy containing of two or more treatments can be enhanced treatment effectiveness through overcoming limitations of monotherapy.

A new nitrile vinyl linked ultrafast receptor to track cyanide ions: Utilization on realistic samples and HeLa cell imaging.

A simple D - A (donor - acceptor) type receptor ((2E, 2'E)-3, 3'-(10-octyl-10H-phenothiazine-3,7-diyl)bis(2-(benzo[d]thiazol-2-yl)acrylonitrile)) (PBTA) containing nitrile-vinyl linkage was designed and completely characterized. The receptor PBTA detects CN ions based on "turn-off" effect with admirable spectral properties. It also owns some of the merits like "naked-eye" color change, ultrafast response (90 s), lowest detection limit (1.

Hinged Bipodal Furoylthiourea-Based Ru(II)-Arene Complexes: Effect of (, , or )-Substitution on Coordination and Anticancer Activity.

We set out to design and synthesize bipodal ligands with the phenyl group as the spacer and varied the substitution on the spacer between (L1), (L2), and (L3). The respective ligands and complexes containing either -cymene () or benzene (-) as the arene unit were synthesized and characterized successfully. The influence of the ligands due to substitution change on their coordination behavior was quite minimal; however, the differences were seen in the anticancer activity of the complexes.

An aqueous mediated ultrasensitive facile probe incorporated with acrylate moiety to monitor cysteine in food samples and live cells.

A colorimetric probe TQA ((E)-4-(((8-(sec-butoxy)-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylene)amino)benzylacrylate) possessing greater potent towards the sensing of cysteine was successfully synthesized and characterized. The aqueous soluble probe TQA detects Cys based on "ON-OFF" effect with excellent absorbance and emission properties. The probe TQA detects Cys up to its ultra-low level concentration of 1.

Simple Fluorescence Sensing Approach for Selective Detection of Fe Ions: Live-Cell Imaging and Logic Gate Functioning.

A pyrene-based fluorescent chemosensor APSB [-(pyrene-1-ylmethylene) anthracen-2-amine] was designed and developed by a simple condensation reaction between pyrene carboxaldehyde and 2-aminoanthracene. The APSB fluorescent sensor selectively binds Fe in the presence of other metal ions. Apart from this, APSB shows high selectivity and sensitivity toward Fe ion detection.

Bidentate acylthiourea ligand anchored Pd-PPh complexes with biomolecular binding, cytotoxic, antioxidant and antihemolytic properties.

Acylthiourea-based Pd(II) complexes (1-5) with a PPh moiety bearing the general formula [PdCl(PPh)(L-R)] [L-R = monoanionic bidentate acylthiourea ligand, where R = CH (L1), CHCH(o) (L2), CHOCHCH(p) (L3), CH (L4) or CHCl (L5)] have been synthesized and characterized by spectroscopic and analytical tools. The single crystal X-ray structures (1-3) revealed that the acylthiourea ligands coordinated to Pd(II) ion in an uncommon bidentate fashion through S and N atoms, forming a four-member ring. The Pd(II) ion exhibited a square planar geometry fulfilled by the ligand (N, S), one Cl and one triphenylphosphine (PPh).