Potentiometric, thermodynamics, and modeling investigates of binary and ternary Zn(II) complexes prepared from 1-H-benzimidazole-2-carboxylic acid and some biologically active ligands DOI

Aml M. Asran,

M.S.A. Mansour, Ayman A. Fayek

et al.

Inorganica Chimica Acta, Journal Year: 2024, Volume and Issue: unknown, P. 122473 - 122473

Published: Dec. 1, 2024

Language: Английский

Effect of central metal ion on some pharmacological properties of new Schiff base complexes. Anticancer, antioxidant, kinetic/thermodynamic and computational studies DOI

Alireza Oveisi Keikha,

Somaye Shahraki, Effat Dehghanian

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2024, Volume and Issue: 325, P. 125034 - 125034

Published: Aug. 25, 2024

Language: Английский

Citations

14
Diacetyl Monoxime‐Based N∩N Donor Schiff Base and Its Zn(II) Complexes. In Vitro and In Silico Analysis DOI

Faezeh Shahriari,

Somaye Shahraki, Effat Dehghanian

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 39(1)

Published: Oct. 3, 2024

ABSTRACT Schiff bases are introduced as versatile pharmacophores for the design and development of various bioactive compounds. Oxime‐based base ligands form an important flexible class that have attracted attention due to their wide applications in fields. Here, novel 3‐(2‐hydroxyphenyl‐imino)butan‐2‐one oxime, ( HPIO ) Zn(II) complexes derived from it, [Zn(bpy)(HPIO)](NO 3 2 , C1 (bpy = 2,2′‐bipyridine) [Zn(HPIO) ]Cl C2 were synthesized characterized. Theoretical studies showed both reactive high pharmacological affinity. Experimental investigations done compare some biological properties complexes. Antioxidant using ·DPPH (2,2‐diphenyl‐1‐picrylhydrazyl) assay presented following trend: > . Considering importance antioxidant enzyme catalase removing oxygen species (ROS), binding process / with was evaluated. Kinetic can inhibit catalytic performance by mixed‐type inhibition mechanism. The quenched fluorescence emission static quenching affinity higher than K b 1.51 0.89 × 10 5 M −1 respectively at 305 K). In interaction catalase, which exothermic spontaneous process, hydrogen bonds, van der Waals forces, hydrophobic interactions played a decisive role strongly confirmed molecular docking data. Tracking structural changes undergoes presence

Language: Английский

Citations

4
Binding Mechanism Between Iron‐Related Proteins (Catalase and Transferrin) and Favipiravir DOI
Somaye Shahraki, Fereshteh Shiri, Razieh Nejat

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(7)

Published: Feb. 1, 2025

Abstract The study of protein‐drug interactions has become important in describing drug properties. Favipiravir ( Fav ) is an RNA polymerase inhibitor used to treat a wide range influenza viruses. This drug, which taken orally, can be quickly and widely absorbed the body. Here, interaction with two Fe‐related proteins, Catalase (CAT) Transferrin (TF), was investigated by spectroscopic molecular docking methods. results showed that strongly interact Fe‐proteins quench their intrinsic fluorescence through static mechanism. affinity CAT TF almost close each other order 10 6 M −1 K b = 9.54 × for ‐TF 10.71 ‐CAT at 310 K). binding proteins changed conformation some extent stability decreased. Molecular best site on both along types involved. Hydrogen bonds van der Waals were predominant forces observed between proteins. Accessible surface area supports successful CAT.

Language: Английский

Citations

0
Investigation of DNA Binding of Newly Designed Zn (II) Complexes With N‐N and O‐O Donor Ligands as Potential Antioxidants: Spectroscopic, Electrochemical, and Molecular Docking Studies DOI Open Access
Ameneh Heidari, Effat Dehghanian, Hamid Ahmar

et al.

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

Published: Feb. 18, 2025

ABSTRACT The complexes of [Zn (DAP)(SA)] ( 1 ) and (bpy)(DAP)]Cl 2 (where DAP is 3,4‐diaminobenzophenone, SA a dianion salicylate, bpy 2,2′‐bipyridine) were synthesized characterized using various techniques such as H NMR, ESI‐Mass, 13 C FT‐IR, thermal gravimetric analysis (TGA), UV–Vis. formation these was supported by theoretical DFT approach. It reveals that have tetrahedral geometry. interaction with CT‐DNA studied different methods. UV–Vis titration revealed bathochromic shift significant hypochromicity at 260 nm for the absorption band in presence complexes. studies this work showed intercalative between not main or strongest mode, but other modes groove binding play role their interactions. achieved results from viscosity electrochemical measurement confirmed finding. fluorescence proposed mechanism quenching both static quenching. thermodynamic parameters (Δ ° Δ S °) complex DNA occurs through hydrophobic forces via hydrogen bonding van der Waals interaction. antioxidant activity investigated DPPH (2,2‐Diphenyl‐1‐picrylhydrazyl) assay. According to test, compared standard sample (vitamin C) follows: vitamin > . Furthermore, docking result DNA.

Language: Английский

Citations

0
Evaluation of anticancer capacity, catalase interactions, molecular docking, and antioxidant studies of some diamagnetic (Pd, Pt, and Zn) Schiff base complexes DOI
Somaye Shahraki, Effat Dehghanian,

Kobra Shahraki

et al.

Inorganica Chimica Acta, Journal Year: 2025, Volume and Issue: unknown, P. 122642 - 122642

Published: March 1, 2025

Language: Английский

Citations

0
Recent development of luminescent chemosensors for the recognition of nitroexplosives based on zinc(II) Schiff base complexes DOI
Subrata Jana, Shouvik Chattopadhyay

Inorganica Chimica Acta, Journal Year: 2024, Volume and Issue: 571, P. 122232 - 122232

Published: July 4, 2024

Language: Английский

Citations

2
Experimental and Computational Insights Into Organotellurium (IV) Complexes as Potent PfNDH2 Inhibitors: Synthesis, Characterization, and Antimalarial Evaluation DOI
Anisha Bhardwaj, Amit Dubey, Aisha Tufail

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 39(1)

Published: Oct. 1, 2024

ABSTRACT The study examines the binding affinities and pharmacological potential of synthesized metal compounds with PfNDH2 in Plasmodium falciparum . So as to identify combatting agent for malaria, six new organotellurium (IV) complexes (8a–8f) were prepared through a condensation reaction 3‐methyl‐2‐thiophene carboxaldehyde p ‐nitroaniline. inclusively characterized physical spectral techniques signifying distorted octahedral geometry. reported screened antimalarial antioxidant activities analyzed using micro assays DPPH assays, respectively. Using docking interactions, research evaluates energies, hydrogen bonds, steric interactions various PfNDH2, aiming promising candidates drug development. Among compounds, 8f showed strongest affinity, lowest energy −135.626 kcal/mol, diverse bonds target enzyme. Structure‐based pharmacophore modeling revealed critical interaction profiles selectivity scores emerging candidate. Molecular electrostatic (MESP) analysis offered insights into distribution electron density within influencing their reactivity agents. ADMET highlighted pharmacokinetic toxicological revealing aspects optimizing safety efficacy. Overall, findings provide valuable information further development optimization drugs.

Language: Английский

Citations

2
Metal complexes containing vitamin B6-based scaffold as potential DNA/BSA-binding agents inducing apoptosis in hepatocarcinoma (HepG2) cells DOI

Almuhrah A. N. Alroba,

Elham S. Aazam, Mehvash Zaki

et al.

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 18, 2024

Language: Английский

Citations

1
Potentiometric, thermodynamics, and modeling investigates of binary and ternary Zn(II) complexes prepared from 1-H-benzimidazole-2-carboxylic acid and some biologically active ligands DOI

Aml M. Asran,

M.S.A. Mansour, Ayman A. Fayek

et al.

Inorganica Chimica Acta, Journal Year: 2024, Volume and Issue: unknown, P. 122473 - 122473

Published: Dec. 1, 2024

Language: Английский

Citations

0