Fabrication, structural inspection, stability studies in solution and DFT calculations of some novel complexes drived from 4-(Benzothiazol-2-yliminomethyl)-phenol ligand: Pharmaceutical applications supported by molecular docking approach

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141284 - 141284

Published: Jan. 1, 2025

Language: Английский

---

Design, Synthesis, Physico‐Chemical Characterization, Stability Determination, and Biomedical Applications of Some Novel Tetra‐Dentate Imine Metal Chelates Supported by Theoretical Approaches: Bridging Coordination Chemistry and Life Sciences

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 17, 2025

ABSTRACT The synthesis of 4‐Bromo‐2‐({2‐[(5‐bromo‐2‐hydroxy‐benzylidene)‐amino]‐5‐nitro‐phenylimino}‐methyl)‐phenol (BSNP ligand), a straightforward, highly adjustable, and efficient BSNP ligand, was demonstrated. Four novel ligand coordinating compounds were created. structures these clarified by variety spectroscopic analytical techniques, such as elemental analysis (CHN), spectroscopy (IR, NMR, mass spectrometry), conductivity, magnetic susceptibility, UV–Vis spectrum studies, theoretical investigations. Additional the showed that they surrounded an octahedral‐coordinating environment. With conductance values ranging from 0.9.60 to 11.87 Ω −1 cm 2 mol , molar Fe (III), Zn (II), Cu Ru (III) complexes are non‐electrolytes in fresh DMSO solutions, with exception BSNPRu complex, which is mono electrolyte. According IR spectra, uses (N O) donor sites (C=N C‐O) groups moiety coordinate through metal ions tetra‐dentate form. A 1:1 (metal:ligand) ratio proposed Job's approach based on data solution complexation. stability constant ( K f ) values, complexes' order found be BSNPFe > BSNPCu BSNPZn. pH profile under study stable throughout broad range, usually between = 4 10. geometric coordination capabilities inferred use electronic studies. To gain deeper insights into reactivity potential biological activity synthesized complexes, DFT calculations performed. computational carried out using DFT/B3LYP/6‐311g (d,p)/LANL2DZ level gas phase explore active quantum chemical compounds. Building encouraging results our in‐vitro analyses, demonstrated notable antimicrobial, antifungal, anticancer properties molecular docking simulations subsequently performed further substantiate promising activities. anti‐pathogenic generated materials experimentally verified against subset gram (+) (−) bacteria well some fungi agar diffusion method. Additionally, BSPN ligand's its compounds' cytotoxic action liver cells, breast, colon cancers investigated. Furthermore, examined ability suppress DPPH radical examined. landing ascertain how produced attached specific protein binding sites. Some chelates incorporating their elucidated different physico‐chemical, computational. Moreover, all new investigated tested vitro selected microbial strains cancer cell lines free radicals. biomedical applications confirmed

Language: Английский

---

Structural, Solvatochromic, NLO, and Molecular Docking Studies of Positional Isomers of Chlorobenzaldehyde Phenylhydrazone: An Experimental and Computational Investigation

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1329, P. 141425 - 141425

Published: Jan. 12, 2025

Language: Английский

---

Design, Preparation, Characterization, Density Functional Theory, and HOMO‐LUMO Perspective of Fe₃O₄@SiO₂‐Pr‐NH‐IC as a New Nanomagnetic Chemosensor

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(2)

Published: Jan. 12, 2025

ABSTRACT In this research, the Fe 3 O 4 @SiO 2 ‐Pr‐NH‐IC magnetic nanoparticles (MNPs) were synthesized based on nanoparticles. Initially, was coated with tetraethylorthosilicate (TEOS) to produce , which functionalized by reaction 3‐aminopropyl three‐methoxy silane (APTMS) yield ‐Pr‐NH followed treatment indole‐3‐carbaldehyde (IC) obtain as target hybrid organic and inorganic material. The analyzed using photoluminescence spectroscopy. It shown that compound can selectively detect Al 3+ ions in aqueous media among various cations, a limit of detection (LOD) 2.47 × 10 −6 M. Comprehensive DFT calculations carried out utilizing B3LYP functional conjunction 6‐311g (d,p) LANL2DZ basis sets analyze ground state system. To elucidate interaction mechanism, MEP map generated, full geometry optimization performed. Additionally, electronic properties chemical reactivity examined through HOMO‐LUMO analysis at same computational level. findings revealed incorporation ion significantly enhances Pr‐NH‐IC + complex comparison free structure. These suggest has significant potential for development advanced sensor systems selective environments. Future research could focus modification nanostructure enhance its sensitivity selectivity toward other environmentally biologically relevant metal ions. integration material into portable sensing devices or real‐time system pave way practical applications environmental monitoring water quality assessment.

Language: Английский

---

A highly substituted isoquinolinethione: Synthesis, crystal structure, DFT analysis and molecular docking studies against a series of the SARS-CoV-2 proteins

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141527 - 141527

Published: Jan. 1, 2025

Language: Английский

---

Fosamprenavir and Tirofiban to combat COPD and cancer: A drug repurposing strategy integrating virtual screening, MD simulation, and DFT studies

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 136, P. 108967 - 108967

Published: Feb. 1, 2025

Language: Английский

---

Supramolecular assembly of methylthiazole derivative with β-cyclodextrin for the improvement of anti-inflammation performances: Structural insights from NBO approach

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142058 - 142058

Published: March 1, 2025

Language: Английский

---

Molecular Dynamics and DFT Structural, Spectroscopic, Electronic, and Biochemical Characterization of 2‐(1‐Methyl‐2‐Oxoindolin‐3‐Ylidene) Malononitrile Using Noncovalent Interaction Analysis

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(8)

Published: Feb. 1, 2025

Abstract DFT method was used for quantum computational investigations such as structure optimization IR spectrum, Raman and UV–vis spectroscopy. The gas phase employed molecular geometry wavenumber calculations, whereas the TD‐DFT calculation performed in gas, methanol, DMSO. PED evaluated using VEDA software. Hirshfeld surface analysis undertaken to explore interaction between molecules on crystal surface, confirming considerable contribution from O…H (10.6%), C…H/H…C (13.4%), C…C (16.2%), H…H (15.9%), N…H / H…N (38.4). MEP maps, Chemical reactivity, area assessment were also investigated. ELF utilized show electron delocalization inside molecule. Topological investigation of Mullikan distribution charge accomplished. We NBO evaluate transfer molecules. impact temperature thermodynamic parameters entropy, enthalpy, Gibbs free energy Theoretical bioactivity compound tested electrophilicity index. Binding interactions ligand proteins 8FH8, 8FH7, 8FH5, 4JIR, 4JIH explored docking techniques. characteristics identified based its drug‐like properties. To investigate biomolecular stability, we a dynamics simulation (MDS).

Language: Английский

---

Self-modified iron-based materials for efficient chromium (VI) removal: Efficacy and mechanism

Environmental Research, Journal Year: 2025, Volume and Issue: unknown, P. 121193 - 121193

Published: Feb. 1, 2025

Language: Английский

---

Temperature-Dependent IR and Dielectric Properties, and DFT calculations (FMOs and ELF), of 2-Amino-3-Nitropyridinium Hydrogen Sulfate Monohydrate

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141839 - 141839

Published: Feb. 1, 2025

Language: Английский

---