NOPR Collection:

Influence of intramolecular ring-ring π,π-interaction on crystal building in ternary compound of nickel(II) chelates of 2,2’-{[2-(4-methylphenyl)ethyl]azanediyl} diacetic acid and 1,10-phenanthroline – Synthesis, spectral, optical and quantum chemical study

2024-11-01T00:00:00Z

Title: Influence of intramolecular ring-ring π,π-interaction on crystal building in ternary compound of nickel(II) chelates of 2,2’-{[2-(4-methylphenyl)ethyl]azanediyl} diacetic acid and 1,10-phenanthroline – Synthesis, spectral, optical and quantum chemical study Authors: Patel, Dheerendra Kumar; Choquesillo-Lazarte, Duane; González-Pérez, Josefa María; Niclós-Gutiérrez, Juan Abstract: The stoichiometric reaction between Ni(II) hydroxy-carbonate and N-(p-methyl-phenethyl)-Iminodiacetic acid ligand (H2MEpheida) in aqueous media leads to binary complex of the type [Ni(MEpheida)(H2O)3]ꞏxH2O which gives ternary complex of the formula [Ni(MEpheida)(phen)(H2O)]ꞏ3H2O on the addition of 1,10-phenanthroline (1,10-phen) in equimolar ratio. The compound has been characterized by means of elemental analysis, FTIR, UV-Vis, TGA and X-ray crystallography. The weak ring-ring intramolecular π,π-interaction between phen and benzene ring of MEpheida affects the crystal pattern of the complex (triclinic, space group P-1) reported herein. Crystallographic information reveals the distorted octahedral geometry of the type 1+2+2+1 (lesser Jahn-Teller distortion) around the Ni(II) ion with full and half occupancy of t2g 6 and 3dx2-y2, 3dz2 orbitals respectively. The iminodiacetate moiety of metal-chelate adopts fac-NO2 conformation. Moreover, the quantum chemical calculations and HOMO-LUMO energy gap along with the other global descriptors have been performed for the H2MEpheida and [Ni(MEpheida)(phen)(H2O)] complex using DFT/B3LYP methodology. The optical bandgap energy (Eg) for ligand and Ni(II) complex have been estimated through Tauc’s equation, αhν = A(hν-Eg)r, where r = ½ for indirect and 2 for direct electronic transitions using electronic absorption data. The direct and indirect electronic transition bandgap calculated for Ni(II) complex 3.97 and 3.76 eV respectively, reflecting their semi-conducting nature. Page(s): 1183-1191

Triethylamine-based ionic liquids as anticancer agent: Synthesis, characterization, in silico and DFT studies

2024-12-01T00:00:00Z

Title: Triethylamine-based ionic liquids as anticancer agent: Synthesis, characterization, in silico and DFT studies Authors: Shilpa; Sangeeta; Singh, Lakhwinder; Tomar, Ravi Abstract: The present study has focused on investigating the potential of triethylamine-based compounds tagged with 1,3-benzodioxole motif ionic liquids as inhibitors of tubulin proteins and anti-cancer therapeutics. Molecular docking analysis has been used to determine their binding capabilities with molecular targets and their impact on anti-cancer drug efficacy. In silico studies have found that N-(benzo[d][1,3] dioxol-5-ylmethyl)-N,N-diethylethanaminium iodide (Compound 1) has the highest binding affinity to the tubulin protein. DFT studies have also been performed and various parameters recorded for compound 1. So, compound 1 has been synthesized using meta-synthesis methods and characterized using NMR techniques. Based on these findings, compound 1 has proven its potential as an anticancer agent with high potential for further studies. Page(s): 1192-1200

Photophysical, photochemical and fluorescence quenching studies of new halogenated phthalocyanine metal complexes

2024-12-01T00:00:00Z

Title: Photophysical, photochemical and fluorescence quenching studies of new halogenated phthalocyanine metal complexes Authors: Ali, Safaa H; Kareem, Aqeel Q; Ali, Saher A Abstract: This study provides an accurate description of the preparation of some new quad-compensatory phthalocyanine complexes of Zn(II) and Cu(II) substituted by 4-(4-bromo-2-formylphenoxy). Several spectroscopic techniques have been employed to characterize phthalocyanine metal complexes including FT-IR, NMR, mass spectrometry, and UV-Visible spectrophotometry. Aggregation studies have been investigated in various DMSO concentrations ranging from 2×10–6 M to 10×10–6 M. In this research, the bathochromic shift of the Q band of [Zn(Pc)] depends on the solvent type in the following ascending order: (THF< DMF< CHCl3< DMSO and H2SO4), and for [Cu(Pc)] is (THF< DMSO< DMF< CHCl3 and H2SO4) respectively. Photophysical properties of the resulting complexes have been evaluated by measuring factors such as absorption and emission. Spectral results show that both complexes 2 and 3 have the potential to be used as sensitizers in photodynamic therapy (PDT) based on their singlet oxygen efficiencies (UD = 0.41, 0.39). Page(s): 1201-1206

Synthesis of diversely substituted 5-methylpyrazolo[1,5-a]pyrimidines assisted by ultrasound in aqueous media: Molecular docking for potential antiviral, anticancer activities

2024-12-01T00:00:00Z

Title: Synthesis of diversely substituted 5-methylpyrazolo[1,5-a]pyrimidines assisted by ultrasound in aqueous media: Molecular docking for potential antiviral, anticancer activities Authors: Kaping, Shunan; Browne, Rene Barbie; Vishwakarma, Jai N Abstract: 5-Methylpyrazolo[1,5-a]pyrimidine derivatives have been synthesized with starting materials that are eithercommercially or easily available. This is achieved by the ultrasonication of 3-amino-1H-pyrazoles (3-7) and enaminones (2) assisted by KHSO4 in aqueous medium. The structures are established by spectral and analytical techniques. An X-ray crystallographic study of compound N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-(4-methoxyphenyl)- 5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (8b) confirms the structural orientation and eliminates any ambiguitypertaining to its regioselectivity. Its space group is P21/n with the following unit cell parameters: a = 17.5775 (8),b = 7.1707 (4), c = 18.113 (1) Å, β = 91.449 (2) and Z = 4. Crystal structure is solved to a final R value of 0.062 and to aGOOF value of 1.09. Molecular docking of the compounds has been executed to identify the potential antiviral andanticancer agents. Moreover, molecular dynamics simulation study of the ligand 9c in a complex with 3pp0, reveals thestability of the potential ligand candidate 9c. Page(s): 1207-1221