Majid Monajjemi

Islamic Azad University | IAU · Department of Chemistry

Carbon dioxide (CO2) adsorption on decorated graphene (GR) sheets with transition metals (TMs) including iron, nickel and zinc was investigated for removing this hazardous gas from the environment. TM-doped GR results in higher activity toward gas detecting than pristine graphene nanosheets. TM embedding restrains hydrogen evolution on the C sites,...

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...

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...

Introduction: Genistein is an isoflavone that is used as a drug to stop various types of cancer cells, such as breast and prostate cancer. This study aimed to perform molecular simulation of the adsorption process of genistein molecule on pure graphene and genistein on graphene doped with metal atoms (Ni, Ti, Se, and Cr) to increase the adsorption...

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...

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...

In the present study NBO method contain the HOMO and the LUMO energies are calculated for 10 different heterocycles anticancer drug using B3LYP/6-31G(d,p). Frontier molecular orbitals (HOMO and LUMO) and Molecular Electrostatic Potential map of the compound was produced by using the π stacking of structures and anticancer activity of molecules. The...

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...

In this study, the review and synthesis of ZnO and Mn-doped ZnO are discussed. ZnO is a substance that, because of its high potential in various applications such as the manufacture of solar cells, gas sensors, chemical absorbents, optical and electrical instruments, etc., is taken into consideration. ZnO and various levels of manganese (Mn)-doped...

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...

Objetive: Dopamine and Serotonin are the two important biological transmitters that have hormonal activities and responsible for happiness and felling well. The aim of this article was to study theoretically the structure features of Dopamine and Serotonin in the complex of single-walled carbon nanotube as a neurotransmitter. Material and Methods:...

Genistein (5,7,4′-trihydroxyisoflavone) is an isoflavone abundantly found in soy and other legumes and acts as a selective estrogen receptor modulator (SERM). When testing for similar abilities among other flavonoids, it has been found to be a strong topoisomerase inhibitor. Similar to some high-dose chemotherapy drugs, it was strongly toxic to nor...

Carbon nano tubes (CNTS) have two basic structure as single-walled and multi-walled based on hexagonal plexus of carbon atoms. CNTs can serve as platforms to conjugate other compounds specially in medications purposes by immobilization of biomolecules at their surface. Dopamine and serotonin are two biological molecules which have bifunctional acti...

Via docking energy and interactions inside microtubules, TXL and stathmin molecules have been studied, and it has been shown that better binding capabilities in TXL are related to the environment of neighbor amino acids compared to other toxoids. Molecular dynamics simulation of the best-docked complexes of several ligands has been done for present...

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...

The QM/MM calculation has been applied to generalize the node of Ranvier results for computing action potentials and electrochemical behavior of membranes that agree with clusters of voltage-gated ion sodium and potassium channels. Ranvier complexes' node is an accurate organization of membrane-bound aqueous boxes. The model applied here shows an e...

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...

Natural products make amazing opportunities for novel drugs via extracting of some heterocyclic compounds. These extracted molecules are used as anti-corona virus diseases. Herbal heterocyclic drugs are included in various forms, such as tablets, capsules, tinctures, and syrups. In Iran, with around 1.65 million km² areas, the climate is diverse, r...

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...

The main goal of this work was to investigate the effects of silane-modified graphene nanosheets (MGNS) and modified nanoglass flakes (MNGF) on the physical and mechanical properties of vinyl-ester resin (VER) composites. The surface modification was evaluated about these composites' physical and mechanical behavior by techniques such as water abso...

The electron density distributions among a series of [ 1 ] annulene (both ions and molecules) and its azabora derivatives, including its ions [BnNnC(8–2n) H8 (n = 1, 2, 3, 4)], are investigated by NBO and NMR analyses. The (4n+2)� and 4n� systems (Hückel�s Rule) in these compounds are discussed via the localized orbital localization and electron lo...

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...

This study describes a drug-loaded porous hydrogel for delivery of vancomycin. Hydrogels based on chitosan (CS), Polyvinyl alcohol (PVA) and Polyethylene glycol (PEG) were prepared by lyophilization. Scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and fourier transform infrared (FTIR) spectroscopy were used to character...

Ampicillin belonging to the penicillin group of beta lactam antibiotics. Ampicillin is able to penetrate Gram positive and some Gram-negative bacteria. Imipenem (Primaxin) is an intravenous β-lactam antibiotic discovered by Merck scientists Burton Christensen, William Leanza, and Kenneth Wildonger in 1980 Ampicillin, Clavulanic acid, Imipenem, Peni...

In this article, we discussed about four antihistamine drug called promethazine, loratadine, cetirizine and buclizine. Promethazine in this list is the only one in first generation antihistamine classification with CNS sedation effect and the other three belongs to second generation antihistamine group which are non-sedation and used to treat in ma...

In this model one-dimensional microtubule is fixed at one of the two and simulated while the opposite end is allowed for growing in random situation. By this study at each step one tubulin has been added to the length for growing microtubule length. Computationally this can be done through generating a uniform random number between (0, 1). Microtub...

In this study, we have sujessted a theoritical aproach via computing of nucleus-independent chemical shifts (S-NICS) in view point of probes motions in a sphere of de-shielding and shielding spaces of rings of anticancer contain heterocyclic rings. Few research in theoretical of a statistical approach in NMR shielding and nucleus independent chemic...

The MNPs @ [SiO2(OH)2]8 catalyzers were stablished via ab-initio and quantum mechanics & Molecular mechanic (QM/MM) simulation. The studies focus on how to improve the dispersion of composite particle for achieving high magnetic performances. The results revealed that the Fe3O4 @[SiO2 (OH)2]8(N2)8 as a cabalist exhibited better thermodynamic stabil...

Most of water based drilling fluids easily penetrate into shale formations and cause serious problems such as well instability, destruction of the formation, wall pipe folding and pipe adhesion. The present research aims to assess the effects of Alumina Nano-particles (alpha and gamma) on shale/clay stability due to the unique specifications of alu...

Replacing of Boron and nitrogen atoms in [8] annulene molecule help us for explaining the details of mentioned magnetic mechanism concerning the ring currents of the carbon disappearing in the isoelectronic azabora-hetero-cycles variants (Bn Nn C(8-2n) H82-,n=0,1,2,3 and4 The (4n+2)π systems aromatic on variants of BnNnC(8-2n) H8 (n=0, 1 ,2,3 and 4...

: Platelet aggregation inhibition and interfering with clot formation are essential tools for antithrombotic therapy and there is a need for discovering new antithrombotic agents. In this study, we synthesized a series of benzylidenepiperidine-3-carbohydrazide derivatives (1f-11f), bearing various selected substituents on both the piperidine ring n...

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...

Graphene sheets tend to self-associate in microscale aggregates. This occurs in products with less mechanical and electrical action. Recognizing this problem, extensive research has been evidenced in the literature on the development of dispersion technologies, based on both mechanical and chemical approaches. Chemically converted sheets wrapped in...

Graphene and h-BN have been theoretically simulated for hydrogen storage and oxygen diffusion in a single fuel cell unit. Obviously, the efficiency of the PEM hydrogen fuel cells was significantly related to the amount of H2 concentration, the water activities in catalyst substrates and the polymer of the electrolyte membranes, the temperature and...

The purpose of this papers is to investigate theoretical methods to measure the chemo-physical properties of nucleic acids during DNA radicalization and cancer incidence. For this purpose, structures consisting of DNA nucleotides were considered and all structures were optimized using DFT at the CAM-B3LYP / 6-31G level and spatial parameters such a...

Three-walled boron & nitride nanotubes are used for a theoretical study of a cylindrical molecular capacitor, including an inner cylinder with a positive charge distribution and an outer cylinder with a negative charge distribution. Due to the semiconductor characteristic and dielectric functionality of SWBNTs, DWBNTs and TW (B&C) NTs can be used a...

This study aims to investigate a novel method by using nucleus independent chemical shifts or S-NICS method of cyclo-dextrin. Monajjemi et.al (2008 a, 2015) has exhibited this novel method which so called “S-NICS” a few years ago. This program is arranged to calculate the aromaticities in some non-benzene rings. As the asymmetry (η) and skew (κ) pa...

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 (...

In this study, the Chicory leaf powder (CLP) was used as a native adsorbent to eliminate the Acid Blue 25 dye from aqueous media. The prepared native adsorbent was characterized by several techniques including the X-ray powder diffraction (XRD), scanning electron microscopy (SEM), Fourier-transform spectroscopy (FTIR), Brunauer–Emmet–Teller essay (...

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...

In this project, in the first step, the graphene oxide‐metformin‐nickel catalyst has been prepared and then the Ni(II) was reduced to Ni(0) by hydrazine hydrate and Ni(0) nanoparticle coordinated to metformin‐GO was achieved. After full characterization of catalyst structure by different analyses like fourier‐transform infrared spectroscopy (FT‐IR)...

The opteoelectronical properties of B12N12 nano-cage was investigated in the present of some metals by density functional theory (DFT). After the adsorption of a toxic molecule with all complexes, the electronic properties in B11GeN12 nano-cage were significantly increased. The UV-Vis adsorption and Infrared spectroscopy of cyanogen chloride over t...

Multi layers Graphene has been simulated theoretically for hydrogen storage and oxygen diffusion at a single unit of fuel cell. Ion transport rate of DFAFC, PAFC, AFC, PEMFC, DMFC and SOFC fuel cells have been studied. AFC which uses an aqueous alkaline electrolyte is suitable for temperature below 90 degree and is appropriate for higher current ap...

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 (...

The electron density distributions among a series of [8] annulene (both ions and molecules) and its azabora derivatives, including its ions [BnNnC(8–2n) H8 (n = 1, 2, 3, 4)], are investigated by NBO and NMR analyses. The (4n+2)p and 4np systems (Hückel's Rule) in these compounds are discussed via the localized orbital localization (LOL) and electro...

Today, using thermal and chemical reduction and solubility, graphene oxide is produced in large scale. Since there are various methods for producing graphene, each of which allocates properties to the produced graphene, the purpose of this research is to investigate graphite delamination using anionic surfactants and produce graphene by means of co...

The (4n+2)π aromatic systems are studied in variants of C8H 8( n+2) (n = −6, −4, −2, 0) via the localized orbital localization (LOL) and the electron localized function (ELF) by considering the induced current density. In this work, a four-electron dia-tropic (aromatic) ring current for (4n+2)π variants of C8H 8( n+2) (n = −6, −4, −2, 0) and a two-...

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...

The concept of molecular sonification comprises total steps of methods that convert the physical data derived from chemical systems into acousmatic music. NMR data of the¹³C are especially well suited data sources for Insulin sonification. Even though their resonant frequencies are typically in the MHz region, the resonant frequencies span around k...

One of cases considered for diagnosing DNA damages is diagnosing DNA probable damages against oxidizing agents, including oxidizing chemicals and various incident rays which cause the bases in the DNA to be oxidized and especially bases G in the DNA sequence which is more easily oxidized than the other bases. Therefore, the main objective of this c...

Protonated NH 2+5 has unusual vibrational and rotational behavior because its three nonequivalent equilibrium structures have nearly identical energies and its five protons scramble freely, while in the CH +5 structure, five hydrogen atoms are bonded to the carbon atom by sharing eight valence electrons. Although a few theoretical papers have been...

In this work, halogenated azobenzene and alpha cyclodexterin (αCD) are simulated as an axle and a wheel respectively, while the edge carboxylated graphene sheet (ECG) is a stopper. Azobenzene onto αCD and combination with ECG can be used such a non-covalent system for photo-isomer-controlled machine. It has been exhibited a new system of molecular...