Mina Ghiasi
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View article: Detection of abamectin residues by using optical MIP- ZIF67/Fe3O4/GQDs sensor
Detection of abamectin residues by using optical MIP- ZIF67/Fe3O4/GQDs sensor Open
View article: Ferrocene-Based Double Azine Interaction as a Chemical Sensor for the Detection of Some Transition Metal Cations: Theoretical and Experimental Investigation
Ferrocene-Based Double Azine Interaction as a Chemical Sensor for the Detection of Some Transition Metal Cations: Theoretical and Experimental Investigation Open
View article: One-Pot Synthesis of NiCe-LDH for Efficient Electrochemical Water Splitting: A Comprehensive Experimental and Theoretical Study
One-Pot Synthesis of NiCe-LDH for Efficient Electrochemical Water Splitting: A Comprehensive Experimental and Theoretical Study Open
View article: CCDC 1914481: Experimental Crystal Structure Determination
CCDC 1914481: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2090245: Experimental Crystal Structure Determination
CCDC 2090245: Experimental Crystal Structure Determination Open
View article: QM and QM/MM study on inhibition mechanism of polyphenolic compounds as non-classical inhibitors of α-human carbonic anhydrase (II)
QM and QM/MM study on inhibition mechanism of polyphenolic compounds as non-classical inhibitors of α-human carbonic anhydrase (II) Open
Phenolic and polyphenolic compounds are distributed in plant tissues as a secondary metabolite which are compromisedin multiple and imperative physiological phenomena. Herein, inhibition mechanism of human carbonic anhydrase isoformII, hCA…
View article: Non-enzymatic electrochemical cholesterol sensor based on strong host-guest interactions with a polymer of intrinsic microporosity (PIM) with DFT study
Non-enzymatic electrochemical cholesterol sensor based on strong host-guest interactions with a polymer of intrinsic microporosity (PIM) with DFT study Open
View article: QM study of carbon dioxide (CO2) and carbonyl sulfide (COS) degradation by cluster model of Carbonic anhydrase enzyme
QM study of carbon dioxide (CO2) and carbonyl sulfide (COS) degradation by cluster model of Carbonic anhydrase enzyme Open
The hydration of carbon dioxide and carbonyl sulphide (an atmospheric trace gas) by carbonic anhydrase was investigated using theoretical calculation. We have performed a detailed theoretical study using density functional theory (B3LYP/6-…
View article: Highly regio- and diastereoselective synthesis of oxo-1,2,3,4tetrahydropyrazino[1,2-a]indoles, based on a post-Ugi condensation: joint experimental and computational study
Highly regio- and diastereoselective synthesis of oxo-1,2,3,4tetrahydropyrazino[1,2-a]indoles, based on a post-Ugi condensation: joint experimental and computational study Open
A novel series of oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indoles were synthesized via a two-step pathway. In the first step, Ugi-four-component condensation of 2-formylindole, amines, (E)-4-alkoxy-4-oxobut-2-enoic acids, and isocyanides gave…
View article: Thermodynamic study on the mechanism of carbonic anhydrase XII inhibition with glycosyl coumarin as non-zinc mediated inhibitors: A quantum mechanical investigation
Thermodynamic study on the mechanism of carbonic anhydrase XII inhibition with glycosyl coumarin as non-zinc mediated inhibitors: A quantum mechanical investigation Open
In the present study, experimentally observed inhibition mechanism of zinc enzyme carbonic anhydrase XII (CA XII) by new class of suicide inhibitors, glycosyl coumarin, has been modeled using of density functional theory (DFT) to investigt…
View article: Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View
Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View Open
<p>Metallo-β-lactamases (MβL) are catalyzing the hydrolytic cleavage of the four-membered β-lactam ring in broad spectrum of antibiotics and therefore inactivating the drug. Electronic structure and electronic energy o…
View article: COMPLEXATION OF NANOSCALE ENZYME INHIBITOR WITH CARBONIC ANHYDRASE ACTIVE CENTER: A QUANTUM MECHANICAL APPROACH
COMPLEXATION OF NANOSCALE ENZYME INHIBITOR WITH CARBONIC ANHYDRASE ACTIVE CENTER: A QUANTUM MECHANICAL APPROACH Open
The complex between carbonic anhydrase enzyme center (CA) and a derivative of fullerene as a nanoscale inhibitor (C60-Inh) has been investigated, based on, B3LYP level, using 6-31G* basis set. The results of calculations indicate that this…
View article: Highly regio- and diastereoselective synthesis of oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indoles, based on a post-Ugi condensation: joint experimental and computational study
Highly regio- and diastereoselective synthesis of oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indoles, based on a post-Ugi condensation: joint experimental and computational study Open
View article: High catalytic activity of magnetic Fe3O4@SiO2-Schiff base-Co(II) nanocatalyst for aerobic oxidation of alkenes and alcohols and DFT study
High catalytic activity of magnetic Fe3O4@SiO2-Schiff base-Co(II) nanocatalyst for aerobic oxidation of alkenes and alcohols and DFT study Open
A new heterogeneous nanocatalyst (Fe3O4@SiO2-Schiff base-Co(II)) was successfully fabricated applying silica-coated magnetite nanoparticles as a suitable and efficient support for covalent anchoring of a co…
View article: DFT Studies of Carbon Structures Supported Vanadia Catalysts for Oxidative Dehydrogenation of Propane: Kinetic and Thermodynamic
DFT Studies of Carbon Structures Supported Vanadia Catalysts for Oxidative Dehydrogenation of Propane: Kinetic and Thermodynamic Open
The detailed mechanism for oxidative dehydrogenation of propane on the 1VO4(CH3)3 surface has been studied in depth with density functional theory (DFT) calculations at the B3LYP level and standard split-valance basis set, 6-31+G*. Monomer…
View article: Synthesis, characterization, density functional theory studies and antibacterial activity of a new Schiff base dioxomolybdenum(VI) complex with tryptophan as epoxidation catalyst
Synthesis, characterization, density functional theory studies and antibacterial activity of a new Schiff base dioxomolybdenum(VI) complex with tryptophan as epoxidation catalyst Open
A cis‐dioxomolybdenum(VI) complex was prepared with MoO2(acac)2 and a Schiff base ligand (2‐((2‐hydroxybenzylidene)amino)‐3‐(1H‐indol‐3‐yl)propanoic acid) derived from salicylaldehyde and l‐tryptopha…
View article: DFT Studies of Carbon Structures Supported Vanadia Catalysts for Oxidative Dehydrogenation of Propane: Kinetic and Thermodynamic
DFT Studies of Carbon Structures Supported Vanadia Catalysts for Oxidative Dehydrogenation of Propane: Kinetic and Thermodynamic Open
The detailed mechanism for oxidative dehydrogenation of propane on the 1VO4(CH3)3 surface has been studiedin depth with density functional theory (DFT) calculations at the B3LYP level and standard split-valance basisset, 6-31+G*. Monomeric…
View article: Chrysin/β-cyclodextrin supramolecular system: a quantum mechanical investigation
Chrysin/β-cyclodextrin supramolecular system: a quantum mechanical investigation Open
Chrysin is a bioflavonoid which possesses a wide range of important biological activities. In present study, we used a quantum mechanical approach to shed light on the antioxidant ability and antioxidant mechanism of chrysin to scavenge hy…
View article: QM Study on the Mechanism of Carbonic Anhydrase II Inhibition with Glycosylcoumarin as Non-Zinc Mediated Inhibitors from Thermodynamic View Point
QM Study on the Mechanism of Carbonic Anhydrase II Inhibition with Glycosylcoumarin as Non-Zinc Mediated Inhibitors from Thermodynamic View Point Open
Carbonic anhydrase is an enzyme which has the zinc as the metallic part of it. This enzyme catalyzes the reversible reaction of turning carbon dioxide into bicarbonate. In this research the mechanism of inhibition a new class of inhibitor …
View article: Activation modelling of β- and γ-class of carbonic anhydrase with amines and amino acids: Proton transfer process within the active site from thermodynamic point of view
Activation modelling of β- and γ-class of carbonic anhydrase with amines and amino acids: Proton transfer process within the active site from thermodynamic point of view Open
Activation mechanisms of an inactive form of β-carbonic anhydrase (β-CA), [Zn+2(cys)2(his)(H2O)], and γ-carbonic anhydrase (γ-CA), [Co+2(his)3(H2O)], with amines and amino a…
View article: Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a SuperEfficient Catalyst in Electrochemical Hydrogen Evolution
Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a SuperEfficient Catalyst in Electrochemical Hydrogen Evolution Open
Hydrogen is considered as a unique choice for future world’s resources. The important parameter in the process of hydrogen production is the value of reduction potential for the used catalyst, in direct contact with consumed energy in pro…
View article: QM study on regioselectivity in the synthesis of pyrimido[4,5-b][1,4]benzothiazines: kinetic and thermodynamic point of view
QM study on regioselectivity in the synthesis of pyrimido[4,5-b][1,4]benzothiazines: kinetic and thermodynamic point of view Open
View article: Some Physicochemical and Rheological Properties of Zedo (Farsi) Gum Exudates from Amygdalus scoparia
Some Physicochemical and Rheological Properties of Zedo (Farsi) Gum Exudates from Amygdalus scoparia Open
Background and Objectives: Zedo gum is exuded in three colours (white, yellow, and red) from Amygdalus scoparia. It is used in both food and non-food industries, as well as in traditional medicine. This study aimed to determine the physico…
View article: QM study on regioselectivity in the synthesis of pyrimido[4,5‑b] [1,4]benzothiazines: kinetic and thermodynamic point of view
QM study on regioselectivity in the synthesis of pyrimido[4,5‑b] [1,4]benzothiazines: kinetic and thermodynamic point of view Open
regioselectivity in pyrimido[4,5-b][1,4]benzothiazine synthesis has been modeled using density functional theory method at M06/6-311++G** level. Also the tautomerism of all four tautomers of 6-ethyl-2-thio(1H) pyrimidin-(3H)-4-one as an im…
View article: Synthesis, characterization, DFT studies, and immobilization of cobalt(II) complex with N,N′,N″-tris(2-pyrimidinyl)dimethylentriamine on modified iron oxide as oxidation catalyst
Synthesis, characterization, DFT studies, and immobilization of cobalt(II) complex with N,N′,N″-tris(2-pyrimidinyl)dimethylentriamine on modified iron oxide as oxidation catalyst Open
[Co3(PDMT)Cl6] complex, in which PDMT is N,N′,N″-tris(2-pyrimidinyl)dimethylentriamine was prepared in cyclohexanol under hydrothermal condition. At first, the crystal …
View article: Conformational Analysis of Topiramate and Related Anion in the Solution and Interaction Between the Most Stable Conformer of Topiramate with Active Center of Carbonic Anhydrase Enzyme
Conformational Analysis of Topiramate and Related Anion in the Solution and Interaction Between the Most Stable Conformer of Topiramate with Active Center of Carbonic Anhydrase Enzyme Open
Density functional theory using the B3LYP/6-311++G∗∗ method was employed to calculate the details of the electronic structure and electronic energy of the carbonic anhydrase enzyme active center (CA); topiramate, a sulfamate substituted mo…
View article: CCDC 1003763: Experimental Crystal Structure Determination
CCDC 1003763: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: QM study of complexation between natural bilirubin and poly-terthiophene carboxylic acid–Mn(II) as a biosensor: Temperature and interferences e®ect
QM study of complexation between natural bilirubin and poly-terthiophene carboxylic acid–Mn(II) as a biosensor: Temperature and interferences e®ect Open
Bilirubin is an insoluble yellow pigment produced from heme catabolism and serves as a diagnostic marker of liver and blood disorders. Here, a systematic study of several interactions and arrangements between di®erent forms of natural bili…
View article: Synthesis, crystal structure and DFT studies of a new dioxomolybdenum(VI) Schiff base complex as an olefin epoxidation catalyst
Synthesis, crystal structure and DFT studies of a new dioxomolybdenum(VI) Schiff base complex as an olefin epoxidation catalyst Open
<p>A cis-dioxomolybdenum(VI) complex was prepared from Mo(acac)2 and a Schiff base ligand <br>\nderived from 2-hydroxy-1-naphthaldehyde (Naph) and L-histidine (His) in ethanol and was <br>\ndesignated as MoO2(Na…
View article: Synthesis, crystal structure, antibacterial activity and theoretical studies on a novel mononuclear cobalt(II) complex based on 2,4,6-tris(2-pyridyl)-1,3,5-triazine ligand
Synthesis, crystal structure, antibacterial activity and theoretical studies on a novel mononuclear cobalt(II) complex based on 2,4,6-tris(2-pyridyl)-1,3,5-triazine ligand Open
A cobalt complex was prepared from CoCl2·6H2O and 2,4,6-tris(2-pyridyl)-1,3,5-triazine (tptz) in methanol and designated as [Co(tptz)(CH3OH)Cl2]·CH3OH·0.5H2O (1