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Architectural View of Flexible Aliphatic –OH Group Coordinated Hemi‑Directed Pb(II)‑Salen Coordination Polymer: Synthesis, Crystal Structure, Spectroscopic Insights, Supramolecular Topographies, and DFT Perspective
(27.01.2022, 27.01.2022)
We serendipitously designed one novel 1D hetero-binuclear Zn(II)-Pb(II) coordination polymer, namely [(Zn)(Pb)(L)(η1–
NCS)(η1–SCN)]n (1) from Salen ligand (
H3L) in the presence of NaSCN. The complex was structurally ...
1,2,3-Triazole substituted phthalocyanine metal complexes as potential inhibitors for anticholinesterase and antidiabetic enzymes with molecular docking studies
(09.12.2020)
In recent years, acetylcholinesterase (AChE) and a-glycosidase (a-gly) inhibition have emerged as a
promising and important approach for pharmacological intervention in many diseases such as glaucoma,
epilepsy, obesity, ...
Anti-quorum sensing activity in Pseudomonas aeruginosa PA01 of benzimidazolium salts: electronic, spectral and structural investigations as theoretical approach
(taylor francis, 01.03.2021)
Quorum sensing (QS) is a system used in the expression of virulence factors by many pathogenic bacteria,
and blockage of the system is seen as a new and effective strategy in combating with resistant bacteria.
The ...
Quinoline-fused both non-peripheral and peripheral ZnII and MgII phthalocyanines: Anti-cholinesterase, anti- α-glucosidase, DNA nuclease, antioxidant activities, and in silico studies
(08.04.2022)
Quinoline-fused ZnII (ZnPcp/ZnPcnp) and MgII (MgPcp/MgPcnp) phthalocyanines
with four 4-methylquinolin-2-ol (1) at non-peripheral or peripheral
positions of the phthalocyanine core have been synthesized via
cyclotetramerization ...
Unravelling the Synthetic Mimic, Spectroscopic Insights, and Supramolecular Crystal Engineering of an Innovative Heteronuclear Pb(II)‑Salen Cocrystal: An Integrated DFT, QTAIM/NCI Plot, NLO, Molecular Docking/PLIP, and Antibacterial Appraisal
(springer, 26.07.2022)
Spontaneous self-assembly in the supramolecular entity is one of the enthralling synthetic routes. It produces disparate structure crystal complexes after selecting suitable M-L combinations in the pseudohalide sense. In ...
Biological effects and molecular docking studies of Catechin 5-O-gallate: antioxidant, anticholinergics, antiepileptic and antidiabetic potentials
(Journal of Biomolecular Structure and Dynamics, 04.10.2020)
Gallocatechin gallate is a form of catechin and an ester of gallocatechin and gallic acid. This is an epimer
of the gallate epigallocatechin. In this study, the effect of this molecule, containing a biologically
active ...
Experimental and theoretical investigation of corrosion inhibition effect of two piperazine-based ligands on carbon steel in acidic media
(4.02.2022)
hydroxyethyliminomethyl)
phenyl)piperazine (1) or its reduced form, 1,4-bis(2-(2-hydroxyethylaminomethyl)phenyl)piperazine
(2), as possible corrosion inhibitors, were compared to a solution containing no (1) or (2). The ...
Synthesis, characterization, crystallographic aspects, Fukui function, and photodynamic antifungal chemotherapy investigation of Cd (II)-tricyanomethanide coordination polymer: Insights from DFT
(Inorganic Chemistry Communications, 8 July 202)
This study delves into the synthesis, crystal structure, structural topology, photodynamic antifungal therapy (PACT), and DFT-based investigations of one [Cd(TCM)2]n coordination polymer (TCM = tricyanomethanide). The ...
In vitro cytotoxic effects, in silico studies, some metabolic enzymes inhibition, and vibrational spectral analysis of novel β-amino alcohol compounds
(Journal of Molecular Structure, 8 October )
In this study, an efficient single-step method for the preparation of β-amino alcohols ( 1 –3 ) in aqueous media was applied. The aim was to investigate the cytotoxic activity of Compounds 1, 2 and 3 in neu- roblastoma ...
Moderate DNA and high SARS-CoV-2 spike protein affinity of oxidovanadium(IV) complexes of 2-furoic acid hydrazones: In silico and in vitro approach
(Journal of Molecular Structure, 1 Septembe)
The interaction of five neutral heteroleptic octahedral paramagnetic mononuclear oxidovanadium(IV) complexes of general composition [VIVO(bpy)L], where L is a dianionic tridentate ONO-donor hydrazone ligand derived from ...