Fatemeh Mollaamin

Kastamonu Üniversitesi

Carbon nanotubes (CNTs) are applied in a drug delivery system, which can be reacted with different structures such biomolecules. Bones have vital functions and are the locations of biochemical reactions in cells that might be exposed various diseases. As different metal ions are integral components of bone tissue with different functions in the phy...

In this research, the ability of transition metals (TM)-doped graphene nanosheets to adsorb the toxic gas CO has been investigated. The Langmuir adsorption model was used, with a three-layered ONIOM, using the CAM-B3LYP functional accompanying the LANL2DZ and 6-31+G (d,p) basis sets, and using the Gaussian 16 revision C.01 program, on the complexes...

Twenty-eight samples of {[(1-x-y) LiCo0.3Cu0.7](Al and Mg doped)]O2}, xLi2MnO3, and yLiCoO2 composites were synthesized using the sol–gel method. Stoichiometric weights of LiNO3, Mn(Ac)2⋅4H2O, Co(Ac)2⋅4H2O, Al(NO3)3.H2o, Mg(NO3)2⋅6H2O, and Cu(NO3)2.H2O for the preparation of these samples were applied. From this work, we confirmed the high performa...

The effect of COVID-19 vaccination also depends on the population that accepts vaccines. Improving the COVID-19 vaccination methods will be tremendous to human health and the world economy. So, in this work, we use an interdisciplinary knowledge from climates, social sciences, geography, jungle, forestry and wood industry, genetic analysis, and com...

This study aims to investigate the capability of aluminum-doped nanotubes, silicon-doped nanotubes, and silicon carbide nanotubes to adsorb Hydroxychloroquine (C18H26ClN3O) molecular using DFT theory at 6-31G** basis set and M062x level of theory. The calculated results indicate that the distance between nanotubes and the drug from the N site is lo...

The Langmuir adsorption model of some organic inhibitors containing benzotriazole (BTA), 8- hydroxyquinoline (8-HQ), and 2-mercaptobenzothiazole (2-MBT) onto the Al-X (X=Mg, Ga, Si) alloy surface.The ONIOM method has been accomplished with a three-layered step of high level of DFT method using EPR-III, 6-31+G (d,p) and LANL2DZ basis sets. NMR spect...

Dear Colleagues, Increasingly severe environmental and energy challenges have led to an urgent demand for green and efficient energy storage systems. Various energy storage technologies, including commercialized lithium-ion batteries (LIBs), capacitors, and especially fuel cells, play critical roles in portable electronic devices in vehicles. Ther...

Azo dye, [SiO2 (OH)2 ]9 molecular ring, and single-walled carbon nanotubes (4,4) SWCNT were considered like an axle, a wheel, and stoppers, respectively. The combination of the azo dye on the [SiO2 (OH)2 ]9 molecular ring with (4,4) SWCNTs may be thought of as a non-covalent system in UV light-isomer-machine. A new molecular motor system that runs...

COVID-19 is caused by the virus SARS-CoV-2 that belongs to the Coronaviridae groups. The subgroups of the coronavirus families are α, β, γ, and δ coronavirus (the four general human coronaviruses). Representative coronaviruses consist of NL63 coronavirus (human) and porcine transmissible gastroenteritis from the Alphacoronavirus genus; mouse hepati...

COVID-19 is caused by the virus SARS-CoV-2 that belongs to the Corona groups. The subgroups of the coronavirus families are α, β, γ, and δ coronavirus. On June 15, 2021, the string λ of SARS-CoV-2 was evaluated as a variant of interest via the World Health Organization. This string has a high prevalence in some parts of South American countries, bu...

The symmetry breaking (SB) of B2 not only exhibits an energy barrier for ionic or neutral forms dependent on various basis sets but it also exhibits a few SBs due to the asymmetry stretching and bending mode interactions. SB obeys the mechanical quantum theorem among discrete symmetries and their connection to the spin statistics in physical scienc...

The aim of this work was identifying the physico-chemical properties of some medicinal plants which are applied in front of the Omicron Variant (Covid-19 variant B.1.1.529) symptoms. In this paper, seven medicinal ingredients for the most frequently symptoms of Omicron disease containing cough, sore throat, fever, short-breath, anorexia, muscle-joi...

The adsorption analysis of some organic inhibitors consisting of Pyridine, 2-Methylpyridine, 3-Methylpyridine, 4-Methylpyridine and 2, 4-Dimethylpyridine onto aluminum (111) metal surface based on optimized coordination of binding on the Al (111) metal surface has been accomplished. In this research, the ONIOM approach has been performed with a thr...

In this work, it has been explained that the significant parameter for increasing the absorbed amount in a direct non-linear track to moving from the Beer-Lambert principle is the self-conjoint of anthocyanins of cy, dp, and pt compounds.The shifting of enthalpy between acn-Al3+/Ga3+/Cr3+/Fe3+/Mg2+ liaison compounds has been studied the double conj...

The reactivity and adsorption behavior of five organic inhibitors of pyridine and its derivatives of 2-picoline, 3-picoline, 4-picoline, and 2,4-lutidine at the Al(111) lattice in hydrochloric acid was studied by the principle of the HF and B3LYP level using the 6-31G and LANL2DZ basis sets from the program package gaussian 03. The compound was ads...

The goal of this paper was determining the physical and chemical properties of some medicinal plants which are used against the Covid19 symptoms. In this work, seven medicinal species for the most frequently symptoms of Covid19 disease such as fever, cough, sore throat, shortness of breath, anorexia, muscle-joint pain, headache and Nausea-vomiting...

Towards to recognize a strong inhibitor we accomplished docking studies on the major virus protease with 4 natural product species as anti Covid-19(SARS-CoV-2), namely “Vidarabine”, “Cytarabine”, “Gemcitabine” and “Matrine” from which are extractive from Gillan's leaves plants. These are known as Chuchaq, Trshvash, Cote-Couto and Khlvash in Iran. A...

Seaweed has been considered a treatment with the possibility of saving the environment in Anzali Lagoon in Iran due to its eco-potential, accessibility, and anti-toxic metal ion. Mostly, transition metals are toxic to human organs. Due to these problems and concerns, this study exhibits suitable adsorption materials for several native materials. Us...

The interaction between drugs and single-walled carbon nanotubes is proving to be of fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the interaction of pristine CNT with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with M06-2X functional and 6-31G* basis set. All probable positions o...

We are going to discuss biology and the biophysical phenomenon of the anti-matters, both experimentally and theoretically or philosophically. Anti-matter is used to treat cancer and thymine dimer problems due to UV radiation. Positrons are beamed through tissue at such velocity that they do not annihilate until they encounter cancer cells. Formed g...

The aim of this study is to investigate the potential and capability of Al-CNT, Si-CNT, and SiC-NT to detect and adsorb Hydroxychloroquine (C18H26ClN3O) molecular. For this purpose, we considered different configurations for adsorbing Hydroxychloroquine drug on the surface of Al-CNT, Si-CNT, and SiC-NT nanocluster. All considered configurations are...

The interaction between drugs and single-walled carbon nanotubes is proving to be of fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the interaction of pristine CNT with carbazochrome, an anti-hemorrhagic or hemostatic agent was investigated with M06-2X functional and 6-31G * and 6-31G ** basis sets. All probab...

Based on CoVs, the genomic structure is arranged in a +ssRNA with approximately 30kb in length which is the biggest known RNA viruses including a 5′-cap structure and 3′-poly-A tail. CoVs, (positive stranded RNA viruses), can infect humans and multiple species of animals, cause enteric, respiratory, and central nervous system diseases in many speci...

Coronaviruses (CoVs), positive-stranded RNA viruses, can infect humans and multiple species of animals, cause enteric, respiratory, and central nervous system diseases in many species, and are attractive targets for anti-CoV drug design through a pivotal role in viral gene expression and replication through the proteolytic processing of replicase p...

Clusters of metallic cations (Mg²⁺, Al³⁺, Ga³⁺, Sn²⁺, Cr³⁺ and Fe³⁺) jointed to anthocyanins in water media were studied for unraveling the color shifting of different complexes of these structures in the low ranges of pH. Anthocyanin jointed to metallic cation progresses the color expression range of anthocyanin in more different range of pH. In t...

The structure of β-coronavirus MERS-CoV S1-CTD demonstrated an interesting subject of how two structurally similar viral RBDs recognize different protein receptors. Same as SARS-CoV, the S1-CTD, MERS-CoV S1-CTD viruses also contains two subdomains, but, in contrast to the loopdominated MERS-CoV, RBM contains a 4-stranded antiparallel β-sheet, showi...

We computed several genomes of COVID-19 information from GISAID, NCBI, and NMDC. Sequence alignment with the strain Bat CoV RaTG13 applied by MAFFT. Genome variable zones of sequence alignment applied the noisy (http://www.bioinf.uni-leipzig.de/Software/noisy/). The protein sequences were gained from NCBI web sites, and the proteins of COVID-19, su...

Genomic sequencing helps us understand COVID-19 and its spread. It can also help guide treatments in the future and see the impact of interventions. In epidemics, genome structure is important for recognizing any small change in the COVID-19 behavior at any population scale to understand the spreading mechanism and whether different strains are eme...

Current understanding about how the virus that causes COVID-19 spreads is largely based on what is known about similar coronaviruses. Some of the Natural products are suitable drugs against SARS-CoV-2 main protease. For recognizing a strong inhibitor, we have accomplished docking studies on the major virus protease with 4 natural product species as...

The model of this work represents electrophysiological occurrences with a combination of some phospholipids such as POPC and galactocerebroside lipid bilayers as variable capacitors. The quantum effects of different thicknesses in the mixed membranes of GalC/POPC, Galc/ POPE, and Galc/DPPC have also explicitly been investigated. It is shown that qu...

Several Proteins, receptors, S proteins including s1 and s2 such as 6LU7, 6Q05, 4oW0, 6nur, 6Y84, 5zVK and 6vW1 were modeled and simulated via docking. All water molecules were deleted, then the covalently bound ligands were unbound from necessary places in those macromolecules including α, β double bond of the ligand, that behave as acceptors. The...

Among the herbal medicine that commonly used in relieving diseases we choose 4 species as the source for active constituents to be examined as its potential as anti SARS-CoV-2, namely Matrine, Cytarabine, Gemcitabine and Vidarabine from which are extracted from Gillan ‘s plants such as Trshvash, Chuchaq, Cote D’Couto and Khlvash in Iran. The mechan...

Due to the importance of structural properties of annulene in physical and inorganic chemistry, the trajectory of the NBO to MO evolution can be written as natural atomic orbitals (NAO) → natural hybrid orbital (NHO) → natural bond orbital (NBO) → natural semi-localized MO (NLMO) → MO. The electron density distribution in this [n]-annulene series (...

Myelin consists of fatty molecules (lipids) which are located in the CNC (central nervous system) and as an insulator around nerve cell axons increases the velocities information to transit from one nerve cell to another tissue like an electrical wire (the axon) with insulating material (myelin) around it. Each axon contains multiple long myelinate...

Due to the importance of structural properties of annulene in physical and inorganic chemistry, the trajectory of the NBO to MO evolution can be written as natural atomic orbitals (NAO) → natural hybrid orbital (NHO) → natural bond orbital (NBO) → natural semi-localized MO (NLMO) → MO. The electron density distribution in this [n]-annulene series (...

Composites of {[(1-x-y) LiFe 0.333 Ni 0.333 Co 0.333 ] PO 4 }, xLi 2 FePO 4 F and yLiCoPO 4 system were synthesized using the sol-gel method. Stoichiometric weights of the mole-fraction of LiOH, FeCl 2 ·4H 2 O and H 3 PO 4 , LiCl, Ni(NO 3) 2 ⋅6H 2 O, Co(Ac) 2 ⋅4H 2 O, as starting materials of lithium, Iron, Nickel , and Cobalt, in 7 samples of the...

Cell membranes have unique features to store bio-energy in the physiology subjects. This work demonstrates a model of biological capacitors in the phospholipids bilayers membrane including DPPC, DOPG, DOPE, DOPS and DMPC structures. The electron densities profiles, electron localization function (ELF) and local information entropies have been used...

Nowadays ink-jet printing technologies present a digitized printout of documents. Due to digital technology inkjet printing enables the production of any kind of images and between images-as an Analog printing process such as printing press does. The pressure waves in nozzle inlet are inflicted in this work for discussing the effects of pressure fu...

Composites of {[(1-x-y) LiFe 0.333 Ni 0.333 Co 0.333 ] PO 4 }, xLi 2 FePO 4 F and yLiCoPO 4 system were synthesized using the sol-gel method. Stoichiometric weights of the mole-fraction of LiOH, FeCl 2 ·4H 2 O and H 3 PO 4 , LiCl, Ni(NO 3) 2 ⋅6H 2 O, Co(Ac) 2 ⋅4H 2 O, as starting materials of lithium, Iron, Nickel , and Cobalt, in 7 samples of the...

Brain neurotransmitters are essentials in language mechanism to conduct language progress using chemical neurotransmitters in the brain like dopamine that leads human talking path by theoretical levels. At first, the most organized of dopamine-N or-O linked to BNNT has been discussed by the best minimized situation to localize the structure by the...

The biologically derived materials are a cost effective and environmentally benign for using an inkjet deposition of liquid exfoliation. MoS2 and Graphite can be easily exfoliated in a liquid media to extract individual layers. In this work, we exhibited building van der Waals hetero-structures based on Graphene/MoS2, 2D blocks with structures of l...

The research about the chemicals used by neurons in the human brain for communicating with each other has been done to perceive the power of learning produced by people experience due to chemical changes in the brain. In this paper, it has been indicated the connection of brain and language due to neurotransmitter of the chemical compounds using na...

For many people, learning about new things such as a second language is an adventure and very fulfilling. Dopamine levels boost in the brain to help us maintain the new information. However, if dopamine levels are low, the new information literally goes in and out of the brain and is lost. This work postulates disability modeling function of dopami...

It is ineluctable that language is a clear truism of the challenging of the human mind and it connects impressively to the brain. It has been investigated that neurotransmitters such as dopamine control human speech mechanism. In this work, it has been clarified the relation between language and brain through the chemical neurotransmitter by measur...

Language shows the thoughts, senses and beliefs of human and depends on some parameters. As a matter of fact, it is a typical communication concept with perceptible flexibility. Therefore, when a word has change, a new sign can be formed accompany with the new usage and meaning. Culture and language are inseparable and to introduce the ways of enha...

In this research, Quantum-mechanical calculations were performed at the HF method with the STO-3G, 6-31G, 6-31G∗, 6-31G∗∗, 6-31+G∗∗ and 6-31++G∗∗ basis sets and at the BLYP and B3LYP method with the STO-3G, 6-31G, 6-31G∗, 6-31G∗∗, 6-31+G∗∗ and 6-31++G∗∗ basis sets in the gas phase at 298 temperature. According to these theoretical results of IR, we...

The Mulliken charges, ESP, Electric potential, energies and adsorption energies of one of poly peptides on graphene are determined from density functional theory calculations. The absorption was studied in the distance between 1.5 A and 8 A which included three parts of physical absorption, semi-chemical absorption and chemical absorption. Since th...

In this study the interaction of methamphetamine inside of carbon Nano tube (CNT and MWNT) has been investigated. NMR shielding tensors at DFT and UHF levels have been computed in the gas phase. Analyses and discussion of methamphetamine into the nanotube carbon in different distances and temperatures have been performed and the energy potential of...

A quantum calculation for various phospholipids were performed using DFT and HF methods. Geometry optimization and thermodynamic data over the 300–335 K temperature range are included in the supporting information the effect of the polarity of the environment on the conformation of the membrane lipid has been investigated with calculation at the DF...

In this research, we have studied of solvent effects on the relative energies and dipole moment values and the structural properties of water, methanol and ethanol surrounding single-walled and multi walled carbon nanotube, by using QM/MM simulation, those calculations have carried out with the Gaussian and Hyper Chem package. In this study we inve...

Electronic properties study of nanostructure represents one of the most vibrant fields of condensed matter physics. We derived vibration modes of some molecules by comparison the spectroscopy of optimized force field for GaN, GaP, GaAs, InN, InP and InAs semiconductors. Using the group theory and the state of projection operators, a systematic meth...

Vinblastine is an important anticancer agent known to diminish microtubule assembly. Ab initio calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. The aims of this work are discovery the best optimized structure and thermodynamic prop...

In this research, we have studied of solvent effects on the relative energies and dipole moment values and the structural properties of water, methanol and ethanol surrounding single-walled and multi walled carbon nanotube, by using QM/MM simulation, those calculations have carried out with the Gaussian and Hyper Chem package. In this study we inve...

A quantum calculation for various phospholipids were performed using DFT and HF methods. Geometry optimization and thermodynamic data over the 300–335 K temperature range are included in the supporting information the effect of the polarity of the environment on the confor-mation of the membrane lipid has been investigated with calculation at the D...

In this study, the isolated boron nitride nanotube has been characterized using the B3LYP exchange-correlation functional of theory by electron paramagnetic resonance of EPR3 basis set. Then the effect of metals such as Li, Na, K, Be, Mg and Ca inside BN nanotube has been investigated. Nuclear Magnetic Resonance (NMR) parameters such as, isotropic...

A Nano biofuel cell employing a Boron nitride nanotube (BNNT) and flavin adenine dinucleotide (FAD) based on the direct electron transfer principle has been investigated using HF and DFT theoretical methods. FAD was immobilized on the BNNT together by combining water molecules in box model. We have performed the quantum chemical model to evaluate t...

The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B15N15 and B15N15Hx (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocalization and the magnetizability with the nuclear magnetic shielding...

Objective(s): Vinblastine is antimitotic, anticancer medicine that disturbs normal microtubule formation and favours depolymerisation. Structural study and finding the active site of vinblastine are the targets of this research. Materials and Methods: Vinblastine was optimized in vacuum and then in different solvents by Density Functional Theory (D...

In this work quantum chemical calculations was focused on the interaction between antioxidant compounds and single-walled carbon nanotubes (SWCNT) as well. Malva sylvestris L. is one of the Iranian plants that already known to have various medicinal properties since several decade ago, were evaluated for their antioxidant compounds. Most of these b...

The investigation of vinblastine intra single-walled carbon nanotube (SWCNT) has been studied by theoretical methods, and the best structural and functional vinblastine has been established. These results show the minimized structure of vinblastine intra SWCNT, calculated potential energy for important dihedral angles, and the effect of temperature...

We applied UV-Vis absorption spectroscopy to investigate the interaction among amino acids (Tyrosin, Glutamic acid, Histidin, and Isoleusin) as biological molecules and single-walled carbon nanotubes (SWCNTs) as biological deliver to mean Bio-nano interaction for using in drug design. Spectral features were recognized and found that the interaction...

The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B 15 N 15 and B 15 N 15 H x (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocal-ization and the magnetizability with the nuclear magnetic s...

The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B 15 N 15 and B 15 N 15 H x (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocal-ization and the magnetizability with the nuclear magnetic s...

Possible ways for manipulating carbon nanotubes (CNTs) with PNP and NPN junctions are studied using RHF and d. functional theory. Electronic structure calcns. with structure optimizations have been performed for the (3,3)4 armchair single-walled carbon nanotube (SWCNT) complexed with BNNB group (PNP junction) and NBBN group (NPN junction). In this...

The potential of nanotechnol. to revolutionise medicine in particular seems endless, and one significant application of this technol. is the use of carbon nanotubes for the targeted delivery of drug mols. Sn(CH3)2(N-acetyl-L-cysteinate) is a drug that has been proposed as a therapeutic against the human hepatocarcinoma HCC Hep G2 cells. In our mode...

To investigate carbon nanotubes (CNTs) as gene delivery vehicles, it is essential to characterize their interactions with mRNA.Messenger RNA is a powerful tool for controlling the expression of genes in biomedical applications. In the present report, we study 10 the interactions of single-walled CNT with three codons of mRNA(UGC,GAC,CAG) by using M...

In this research, by the using group theory with the state of projection operators, a systematic method for investigating Boron nitride nanocage (B30N20) molecules was studied. The combination and the normalization coefficients of B30N20 nanocage in C2V point group was calculated, and the effect of dielectric constants on the thermodynamic properti...

Quantum chemical calculations of the electronic structure of tamoxifen molecule interact� ing with an open end of a single�walled carbon nanotube (SWCNT) were carried out and the effects of solvents (water, methanol, DMSO, acetone) on the 1H, 13C, 15N, and 17O NMR parameters were studied by the GIAO�HF/STO�3G, GIAO�HF/3�21G, and GIAO/B1LYP/ 3�21G m...

We have studied the interaction potential energy surfaces between Asp-HisSer and AspHis-Ser in AspHisSer timer as chymotrypsin active site model integrated into the DNA of the infected cell binding to single walled carbon nanotube (SWCNT). Ab initio calculation performed at the second-order Moller-Plesset theory, MP2, with the 6-311 + G(2df, 2pd) b...

The different physicochem. properties including energies as well as NQR parameters of b-carboline and of its synthetic benzodiazepine receptor, N-ethyl-3-carbamoyl-b-carboline have been explained in terms of the optimized structure of the solvated mols. at the B3LYP/6-311++G** level of theory within the Onsager self-consistent reaction field solvat...

One of the applications of nanotechnol. is use of carbon nanotubes for the targeted delivery of drug mols. To demonstrate the phys. and chem. properties of biomols. and identify new material of drug properties, the interaction of carbon nanotubes (CNTs) with biomols. is a subject of many investigations. CNTs is a synthetic compd. with extraordinary...