Optimizing 2-furylated imidazole π-bridges for NIR lipid droplet imaging.

Lipid droplets (LDs) are globular biological organelles found in the human body, essential for lipid storage, homeostasis, energy reserve, cellular stress response, membrane biogenesis, and cellular signaling. Dysregulated accumulation of LDs leads to various diseases, including breast and liver cancers. Therefore, the development of diagnostic tools for monitoring LDs using suitable probes for bio-imaging applications is imperative.

Molecular engineering of BODIPY-bridged fluorescent probes for lysosome imaging - a computational study.

Lysosome imaging plays an important role in diagnosing many diseases and understanding various intracellular processes. Recently, B0 was reported as a fluorescent probe capable of detecting lysosomal viscosity changes. BODIPY is fused into the molecule as a bridge between the acceptor and donor components of B0, yielding nine new B molecules.

Theoretical Insights into the Structural and Optical Properties of D-π-A-based Cyanostilbene Systems of α and β Variants.

The π-conjugated organic molecules containing cyanostilbene motifs have been extensively investigated due to their great potential applications in several optoelectronic and biological fields. Developing efficient molecules in this respect requires strategic structural engineering and a deep understanding of the structure-property relationship at the molecular level. In this context, understanding the impact of positional isomerism in cyanostilbene systems is a fundamental aspect of designing desired materials with improved photophysical properties.

Exploring electron donor and acceptor effects: DFT analysis of ESIPT/GSIPT in 2-(oxazolinyl)-phenols for photophysical and luminophore enhancement.

Understanding excited-state intramolecular proton transfer (ESIPT) is essential for designing organic molecules to enhance photophysical and luminophore properties in the development of optoelectronic devices. In this context, an attempt has been made to understand the impact of substituents on the ESIPT process of 2-(oxazolinyl)-phenol. Electron donating (EDG: -NH2, -OCH3, and -CH3) and electron withdrawing (EWG: -Cl, -Br, -COOH, -CF3, -CN, and -NO2) substitutions have been computationally designed and screened through density functional theory (DFT) and time-dependent density-functional theory (TDDFT) calculations.

A theoretical study on radical scavenging activity of phenolic derivatives naturally found within extract.

The increasing oxidative stress demands potential chemical compounds derived from natural resources with good antioxidant activity to overcome adverse health issues. In this context, we investigated the antioxidant properties of four dibenzopyrone phenolic compounds obtained from the endophytic fungus : altenusin, altenusin B, alterlactone, and dehydroaltenusin using DFT calculations. Our investigation focused on understanding the structure-antioxidant property relationship.

Trianglimine-Mediated Selective Sieving of Cis Isomer from the Mixture of Dihaloethenes: A Combined Molecular Dynamics and DFT Investigation.

The manufacture of alkenyl halides on a larger scale often results in the formation of a mixture of isomers, each having individual significant applications while their separation from each other is a strenuous task. Since most of the conventional distillation techniques are known to be intricate, energy consuming and expensive, the quest for an alternative separation strategies is still continuing. In this context, the recently reported trianglimine macrocycle - a new class of intrinsically porous material, is promising in discerning cis isomer from a mixture of cis and trans dichloroethene.

Spectroscopic and theoretical approach of DNA interaction and anticancer studies of bio-pharmaceutically active pyrimidine derived Cu(II) and Zn(II) complexes.

New metal(II) complexes (CuL and ZnL) with pyrimidine appended Schiff base ligand (HL) were synthesized and characterized by diverse spectroscopic methods, reveals the proposed structure of metal(II) complexes possess square planar geometry. DNA interaction ability of isolated compounds was studied by UV-Visible, fluorescence, viscometric and electrochemical methods and the results showed that isolated compounds intercalated with calf thymus DNA (CT-DNA). In addition, anticancer activities of HL, CuL and ZnL have been evaluated by MTT assay, signifying moderate cytotoxic activity on selected cancer cell lines and less toxicity on NHDF normal cell line due to the specific targeting of pyrimidine analogues.

Highly Selective Turn-on Fluorescence Sensor for Cd Ions by Tripodal Organic Ligand.

Organic fluorescence sensor for selectively detecting and quantifying toxic heavy metal ions has received significant interest due to their environmental hazards. Herein, we have designed and synthesized a simple tripodal Schiff base ligand (1) based on hydroxy-naphthaldehyde and tris(2-aminoethyl)amine (TREN) and demonstrated highly selective turn-on fluorescence sensing of Cd ions. The free ligand did not show any fluorescence in DMF.

Insight into designing of 2-pyridone derivatives for COVID-19 drug discovery - A computational study.

Presently, the prime global focus is on SARS-CoV-2, as no fully established, licensed medicine has been found thus far, in spite of the existence of various reports and administration of partially proven certain class of natural products. However, in case of natural products, the extraction and purification limit their application. This situation drives researchers to explore synthetically viable drugs.

Why and not ? - Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar[5]arene.

The separation of mixtures of isomers is a daunting task. It is found that perethylated pillar[5]arene can separate -dichloroethene from its isomer. This work deals with the host-guest interactions and the selective separation of dihaloethene over -dihaloethene using perethylated pillar[5]arene.

Hydrogen-Bond-Assisted Adsorption of Nitric Oxide on Various Metal-Loaded ZSM-5 Zeolites.

Understanding the characteristics of nitric oxide (NO) adsorption on metal-loaded zeolites is a prerequisite for developing efficient catalysts for NO abatement reactions. In this study, we probed the effect of the hydrogen bond that exists between adsorbed NO and Brønsted acid sites (BAS) in various metal-loaded ZSM-5 zeolites (M-ZSM-5, wherein M = Fe, Co, Ni, Cu, Zn, Pd, Ag, and Au) by using density functional theory calculations. The presence of a hydrogen bond has altered the NO adsorption energies significantly; appreciable stabilization via hydrogen bonding is noted for NO complexes of Zn, Fe, and Co, and reasonable stabilization is obtained for Ni and Cu complexes, whereas an anomalous effect of a hydrogen bond is identified in Ag, Pd, and Au species.

Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies.

The high expression of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1) mRNA has been found in breast cancer tissues and endometriosis. The current research focuses on preparing a range of organic molecules as 17β-HSD1 inhibitors. Among them, the derivatives of hydroxyphenyl naphthol steroidomimetics are reported as one of the potential groups of inhibitors for treating estrogen-dependent disorders.

A two-step MM and QM/MM approach to model AIEE of aryloxy benzothiadiazole derivatives for optoelectronic applications.

Aryloxy-benzothiadiazole (ArO-Btz) derivatives show aggregation-induced enhanced emission (AIEE) in the solid-state and are promising candidates for optoelectronic applications. However, understanding the AIEE is a challenging task and is necessary for the rational molecular design of emitters. Therefore, in the present study, electron acceptors (-F, -CN, -NO, and -COOH) on the benzothiadiazole ring have been screened for emission in solution and aggregated phases.

Bioactive platinum complex of ligand bearing pyrimidine skeleton: DNA/BSA binding, molecular docking, anticancer, antioxidant and antimicrobial activities.

A new octahedral platinum complex [PtLCl] of Schiff base ligand containing pyrimidine and morpholine skeleton (where, L is 4,6-dichloropyrimidin-5-yl)methylene)-2-morpholinoethanamine) was isolated and characterized by elemental analysis, H-NMR, FTIR, UV-visible and ESI-MS techniques. DNA interaction of isolated compounds with calf thymus (CT-DNA) was explored by UV-vis absorption, fluorescence, cyclic voltametric and viscometric methods. The result shows that prepared compounds can interact with CT-DNA through electrostatic interactions.

Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?

Unlabelled: Favipiravir is found to show excellent in-vitro inhibition activity against Nipah virus. To explore the structure-property relationship of Favipiravir, in silico designing of a series of piperazine substituted Favipiravir derivatives are attempted and computational screening has been done to evaluate its bimolecular interactions with Nipah virus. The geometrical features of all the molecules have been addressed from Density Functional Theory calculations.

Platinum complex with pyrimidine- and morpholine-based ligand: synthesis, spectroscopic, DFT, TDDFT, catalytic reduction, anticancer, antioxidant, antimicrobial, DNA binding and molecular modeling studies.

New monometallic platinum complex ([PtLCl]Cl) of pyrimidine and morpholine derivative ligand were synthesized and structurally elucidated by elemental analysis, molar conductance, H NMR, FT-IR, ESI-MS and UV-Visible spectroscopic techniques. Analytical and spectroscopic result suggests that platinum complex has octahedral geometry. In order to understand the molecular geometry and absorption spectra of the ligand and platinum complex, DFT and TDDFT calculations have been carried out.

Impacts of hydrophobicity and ionicity of phendione-based cobalt(II)/(III) complexes on binding with bovine serum albumin.

For efficient designing of metallodrugs, it is imperative to analyse the binding affinity of those drugs with drug-carrying serum albumins to comprehend their structure-activity correlation for biomedical applications. Here, cobalt(II) and cobalt(III) complexes comprising three phendione ligands, [Co(phendione)]Cl () and [Co(phendione)]Cl (), where, phendione = 1,10-phenanthroline-5,6-dione, has been chosen to contrast the impact of their hydrophobicity and ionicity on binding with bovine serum albumin (BSA) through spectrophotometric titrations. The attained hydrophobicity values using octanol/water partition coefficient method manifested that complex is more hydrophobic than complex , which could be attributed to lesser charge on its coordination sphere.

Spectro-electrochemical assessments of DNA/BSA interactions, cytotoxicity, radical scavenging and pharmacological implications of biosensitive and biologically active morpholine-based metal(ii) complexes: a combined experimental and computational investigation.

Biosensitive and biologically active morpholine-based transition metal(ii) complexes (1-5) were constructed as [M(L) AcO]·HO {where M = Cu (1) = 1; Co (2), Mn (3), Ni (4), = 4 and Zn (5) = 2}, which were synthesized from 2-(-(2-morpholinoethylimino) methyl)-4-bromophenol ligand (HL) and structurally characterized by various analytical and spectroscopic techniques, which proposed a square planar and tetrahedral geometry around the central metal ion with lattice water molecules. The gel electrophoresis results revealed that complexes 1 and 5 had more potent DNA cleavage efficacy in the presence of an oxidizing agent (HO) as compared to the others. The observed DNA binding results for all the compounds as determined by spectro-electrochemical and hydrodynamic techniques were in the order 3.

Biomolecular Interaction, Anti-Cancer and Anti-Angiogenic Properties of Cobalt(III) Schiff Base Complexes.

Two cobalt(III) Schiff base complexes, trans-[Co(salen)(DA)](ClO) (1) and trans-[Co(salophen)(DA)](ClO) (2) (where salen: N,N'-bis(salicylidene)ethylenediamine, salopen: N,N'-bis(salicylidene)-1,2-phenylenediamine, DA: dodecylamine) were synthesised and characterised using various spectroscopic and analytical techniques. The binding affinity of both the complexes with CT-DNA was explored adopting UV-visible, fluorescence, circular dichroism spectroscopy and cyclic voltammetry techniques. The results revealed that both the complexes interacted with DNA via intercalation as well as notable groove binding.

Evaluation of the Leaf Essential Oil from and Its Larvicidal and Repellent Activity against Dengue Fever Vector -An Experimental and Molecular Docking Investigation.

is a mosquito vector that spreads dengue fever and yellow fever worldwide in tropical and subtropical countries. Essential oil isolated from is found to have larvicidal and repellent action against this vector. The dried leaves were subjected to hydrodistillation using a clevenger-type apparatus for 4 h.

New bio-sensitive and biologically active single crystal of pyrimidine scaffold ligand and its gold and platinum complexes: DFT, antimicrobial, antioxidant, DNA interaction, molecular docking with DNA/BSA and anticancer studies.

Novel gold and platinum complexes [AuL]·Cl, 1 and [PtL]·2Cl, 2 with ligand, 2-methoxy-6-((2-(4-(trifluoromethyl)pyrimidin-2-yl)hydrazono)methyl)phenol (HL) have been synthesized and screened for their antimicrobial, antioxidant, DNA binding and anticancer (in vitro) activities. The single crystal of ligand HL was obtained by slow evaporation technique. The molecular structure of HL was confirmed from single crystal X-ray technique.

Density functional theory molecular modelling, DNA interactions, antioxidant, antimicrobial, anticancer and biothermodynamic studies of bioactive water soluble mixed ligand complexes.

A novel series of bioactive water soluble mixed ligand complexes (1-5) [M(L)(phen)AcO]. nHO {where M = Cu (1) n = 2; Co (2), Mn (3), Ni (4), n = 4 and Zn (5) n = 2} were synthesized from 2-(2-Morpholinoethylimino) methyl)phenol Schiff base ligand (LH), 1, 10-phenanthroline and metal(II) acetate salt in a 1:1:1 stoichiometric ratio and characterized by several spectral techniques. The obtained analytical and spectral data suggest the octahedral geometry around the central metal ion.

Are cucurbiturils better drug carriers for bent metallocenes? Insights from theory.

Bent metallocenes (BM) have anti-tumor properties but they face a serious drug efficacy problem due to poor aqueous solubility and rapid hydrolysis under physiological conditions. These two problems can be fixed by encapsulating them in host molecules such as cyclodextrin (CD), cucurbituril (CB) etc. Experimentally, CD-BM, CB-BM host-guest complexes have been investigated to check the efficiency of the drug delivery and efficiency of the encapsulated drug.

A multispectroscopic and molecular docking investigation of the binding interaction between serum albumins and acid orange dye.

The interaction of Acid Orange 10 (AO10) with bovine serum albumin (BSA) was investigated comparatively with that of human serum albumin (HSA) using multispectroscopic techniques for understanding their toxic mechanism. Further, density functional theory calculations and docking studies have been carried out to gain more insights into the nature of interactions existing between AO10 and serum albumins. The fluorescence results suggest that AO10 quenched the fluorescence of BSA through the combination of static and dynamic quenching mechanism.

The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications - A DFT/TDDFT study.

A recently reported triphenylamine (TPA) group in conjugation with a benzothiadiazole (BTD) moiety opens up the possibility for designing new organic sensitizers for solar cell applications that are amenable for structural tuning. Hence, seven new TPA molecules were designed from two experimentally reported molecules. The optoelectronic properties, including the absorption and emission spectra of the TPA derivatives, were studied via density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.