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Öğe A facile detection of ethanol by the Be/Mg/Ca-enhanced fullerenes: Insights from density functional theory(Elsevier, 2023) Toiserkani, F.; Mirzaei, M.; Alcan, V.; Harismah, K.; Salem-Bekhit, M. M.This work was done due to a need of developing a facile detection platform of ethanol (EtOH) type of alcohol for various reasons from the police uses up to the medical and industrial uses. To this aim, a representative model of fullerene (FULL) was doped by each of the beryllium (Be), magnesium (Mg), and calcium (Ca) alkali-earth atoms to produce MFULL counterparts including BeFULL, MgFULL, and CaFULL to be examined towards the adsorption of EtOH substance. Accordingly, the models were stabilized and their structural features were evaluated in addition to the evaluation of electronic based frontier molecular orbital features. The results showed possibility of formation of EtOH@FULL and EtOH@MFULL complexes by a priority of formation of the doped models, in which the formation of EtOH@BeFULL complex was found at the highest level of suitability regarding the energy terms and integration details. Subsequently, the electronic features indicated measurable variation of molecular orbital levels to approach a point of detection of adsorbed EtOH by the assistance of fullerenes. Meaningful results were found by performing density functional theory (DFT) calculations for showing the stability of EtOH@MFULL complexes besides evaluating measurable electronic features. Accordingly, the idea of developing a facile detection of EtOH by the Be/Mg/Ca-enhanced fullerenes was affirmed.Öğe Assessing BeO, MgO, and CaO nanocages for a facile detection of hazardous phosgene oxime along with DFT calculations(Elsevier, 2023) Saadh, M. J.; Mirzaei, M.; Abdullaev, S.; Pecho, R. D. Cosme; Harismah, K.; Salem-Bekhit, M. M.; Akhavan-Sigari, R.The current density functional theory (DFT) work was done for assessing beryllium oxide, magnesium oxide, and calcium oxide nanocages; assigned by BeO, MgO, and CaO, for a facile detection of hazardous phosgene oxime (CX) substance in order to approach novel materials developments for the hazardous substances detections. The results indicated meaningful formations of the complexes in an adsorption strength order; CX@BeO < CX@MgO < CX@CaO, resulting a suitable recovery time. Further conductance rate analyses were done to see the features of detection processes, in which measuring the molecular orbitals variations indicated the detectable formation of complexes. The values of energy gap could stand for managing the detection processes. Additionally, analyzing the impacts of watery and oily environments showed the suitability of watery medium for reaching a better stability of models in comparison with the oily medium.Öğe Assessing the metronidazole adsorption by an iron-enhanced nanocone along with DFT calculations regarding the conjugated system formations for developing the drug delivery platforms(Elsevier, 2024) Hsu, C. Y.; Saadh, M. J.; Mutee, A. F.; Mumtaz, H.; Tillaeva, G. U.; Mirzaei, M.; Da'i, M.By the importance of developing novel drug delivery platforms, the current research work was done to assess the metronidazole (MET) adsorption by an iron -enhanced nanocone (FeCON) along with density functional theory (DFT) calculations regarding the MET@FeCON conjugated complex systems formations. Comparing the results by a pure nanocone (CON) model showed benefits of the iron -enhancement for approaching suitable MET@FeCON conjugated complex systems. A managing role of iron atom was also observed for the formation of complexes, in which the results were in a comparable mode for the formation of strong interactions inside the complexes. Variations of frontier molecular orbitals and their related features leaded to the evaluation of characteristic features and monitoring significant variations from the singular state to the complex state or even among the complexes. In this case, the models were also distinguishable for being monitored among the conjugations formations. As a result, the models were found suitable regarding the developments of drug delivery platforms in both terms of conjugations formations and electronic features detections.Öğe Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems(Elsevier, 2024) Ece, A.; Mirzaei, M.; Ghnim, Z. S.; Al-Hussainy, A. F.; Wabdan, A. K.; Saadh, M. J.; Mohany, M.The methimazole (MZOL) adsorption by each of representative C-24, B12C12, and Al12C12 fullerenes was investigated based on density functional theory (DFT) calculations in an attempt for developing drug delivery systems. The quantum chemical calculations suggested successful formations of MZOL & mldr;C-24, MZOL & mldr;B12C12, and MZOL & mldr;Al12C12 complexes. However, the MZOL drug substance was decomposed in the MZOL & mldr;C-24 system by shifting one hydrogen atom to the fullerene side whereas the original MZOL structure was remained unchanged in the MZOL & mldr;B12C12 and MZOL & mldr;Al12C12 complexes; the MZOL & mldr;B12C12 was the most stable system even in the water and 1-octanol phases. For the formation of complexes, the sulfur atom of MZOL had the significant role in the interactions and a complementary interaction assisted it. By the electronic molecular orbital features, the studied complexes were distinguishable and the role of fullerene was dominant for managing the whole complex system. These results might be used for a fullerene-based nano-carrier drug delivery system.Öğe Assessments of carbon and boron nitride graphdiyne nanosheets for exploring the amphetamine drug adsorbents/sensors along with density functional theory(Elsevier, 2023) Saadh, M. J.; Mohealdeen, S. M.; Hsu, C. Y.; Jumanazarov, U. A.; Maaliw III, R. R.; Mirzaei, M.; Da'i, M.By the importance of developing detection materials and devices, the current work was done to provide molecular insights into the exploration of amphetamine (AMP) adsorbents/sensors through the density functional theory (DFT) assessments of carbon (g-C) and boron nitride (g-BN) graphdiyne nanosheets. Since AMP could be very harmful in an overdose level, then its careful detection is very important for employing the appropriate emergency cares and activities. The optimization calculations were performed to stabilize the structures of singular models and their corresponding AMP@g-C and AMP@g-BN complex, in which a higher strength was found for the formation AMP@g-C complex. Bothe complexes were stable enough to be recognized based on their formations and also by monitoring the variations of frontier molecular orbital features. The results indicated that the formation of AMP@g-BN complex could be used for an immediately detection whereas the formations of AMP@g-C complex could be used for a timely detection. Both complexes were found reusable based on the formation of non-covalent interactions between the substances, in which the stabilities and molecular orbitals features proposed both of g-C and g-BN nanosheets as suitable adsorbent/sensor materials of AMP substance for developing novel detection materials and devices.Öğe Computational assessments of sumanene-hydroxyurea conjugations for proposing a novel drug design and delivery platform(Elsevier, 2023) Saadh, M. J.; Mirzaei, M.; Ahmed, H. H.; Taher, W. M.; Alwan, M.; Meliyev, H.; Maaliw III, R. R.Sumanene-hydroxyurea (SUM-HYD) conjugations were assessed based on the density functional theory (DFT) computational assessments for proposing a novel drug design and delivery platform. The structural geometry optimizations and electronic molecular orbital features evaluations were done to assess the investigated systems. The results indicated the existence of a semi-cup-like structure for the SUM counterpart, in which the in-side and out-side of the surface structure were participated in interactions with the HYD counterpart to yield the SHi and SHo complexes of SUM-HYD conjugation. The existence of interactions were analyzed and the models were assessed based on the involving interactions and the finally obtained configurations revealed a better suitability of the SHo conjugation in comparison with the SHi conjugation. Additionally, the electronic molecular orbital features indicated a lower hardness for the SHi conjugation even in comparison with the singular HYD substance. Furthermore, the models were recognizable by the SUM sensing functions towards the HYD drug substance. Assessing the impacts of water and ethanol media on the Gibbs free energy of SUM-HYD conjugations indicated the stability of models in both media with a priority of water medium. As a result, the models were stabilized and their features indicated benefits of formations of such SUM-HYD conjugated systems for approaching a novel drug design and delivery platform.Öğe Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers(Elsevier, 2024) Saadh, M. J.; Mirzaei, M.; Ghnim, Z. S.; Mosaddad, S. A.; Salem-Bekhit, M. M.An iron-doped nanocage (FeC22) was assessed in this work based on density functional theory (DFT) calculations to work as a carrier of allopurinol (ALP) drug during its adsorption. The structural and electronic specifications were evaluated to analyze the formation of ALP@FeC22 conjugation yielding A1, A2, and A3 configurations with different featured properties. The existences of O...Fe, N...Fe, and H...C interactions were found for the conjugation formation in a physical non-covalent mode, in which the collaboration of N...Fe and H...C interactions yielded the strongest A3 conjugation with -49.31 kcal/mol strength. Interactions details also confirmed the formation of such strong conjugation. The electronic specifications based on the dominant frontier molecular orbitals showed measurable variations of features from the parental nanocage to the conjugation and also among the configurations. Finally, the FeC22 nanocage was proposed as a possible carrier of ALP by the formation of ALP@FeC22 conjugation for a smart drug delivery platform.Öğe Density functional theory assessments of an iron-doped graphene platform towards the hydrea anticancer drug delivery(Elsevier Science Sa, 2024) Saadh, M. J.; Mirzaei, M.; Dhiaa, S. M.; Hosseini, L. S. Rokni; Kushakova, G.; Da'i, M.; Salem-Bekhit, M. M.Customizing an iron-enhanced graphene (FEGR) platform for the drug delivery of hydrea (HYD) anticancer was investigated in this work along with density functional theory (DFT) calculations. The required structural and electronic features were evaluated to learn details of adsorbing or sensing functions for the investigated systems. Seven configurations of interacting HYD@FEGR bimolecular complexes were stabilized based on the 3D configurations of interacting counterparts towards each other. The keto oxygen atom of HYD and the iron atom of FEGR were involving in the main interaction of complex formation yielding the highest stabilized formation of configuration-5 by the assistance of surrounding interactions. Detailed variations of models were monitored by the electronic features of different states in correspondence with the frontier molecular orbitals to detect the communication mechanism of HYD counterpart and the enhanced FEGR platform through the formation of HYD@FEGR bimolecular complexes. In this regard, the models were known by their characteristic structural and electronic specifications for approaching the adsorbing or sensing function of FEGR towards the HYD anticancer drug delivery. Additionally, the water-solvated thermochemistry results indicated benefits of HYD@FEGR bimolecular complexes for working in the water medium. Finally, the achievements of this work indicated a customized FEGR platform for the drug delivery of HYD anticancer.Öğe Explorations of structural and electronic features of an enhanced iron-doped boron nitride nanocage for adsorbing/sensing functions of the hydroxyurea anticancer drug delivery under density functional theory calculations(Elsevier, 2023) Saadh, M. J.; Mirzaei, M.; Abdullaeva, B. S.; Maaliw III, R. R.; Da'i, M.; Salem-Bekhit, M. M.; Akhavan-Sigari, R.An iron-doped boron nitride (FBN) nanocage was investigated for adsorbing/sensing the hydroxyurea (Hyd) anticancer for the smart and targeted drug delivery processes. Optimizations were done under density functional theory (DFT) calculations and the properties were obtained. Interaction of Hyd with each of FBN and BN nanocages yielded four configurations of Hyd@FBN and Hyd@BN complexes. The FBN nanocage surface was found better for interacting with the Hyd counterpart; stronger Hyd@FBN complexes than the Hyd@BN complexes were obtained. The electronic frontier molecular orbital features showed a stronger tendency of complex formations for the FBN nanocage by a shorter energy gap for a better interaction with the Hyd substance. The adsorbing features indicated a meaningful recovery time and those of sensing features indicated a meaningful conductance rate for the investigated FBN nanocage. As a consequence, the FBN nanocage was proposed for involving in the drug delivery processes but still requiring further investigations.Öğe Exploring smart drug delivery platforms through the adsorption of chlormethine anticancer by an iron-enhanced metallofullerene(Elsevier, 2024) Saadh, M.J.; Dhiaa, S.M.; Hussein, A.H.A.; Karim, M.M.; Idan, A.H.; Mirzaei, M.; Mosaddad, S.A.; Salem-Bekhit, M.M.Representative iron-enhanced metallofullerenes including FeC24, FeC23, and FeC22 models were assessed for the adsorption of chlormethine (CMT) anticancer towards the development of smart drug delivery platforms. To this aim, density functional theory (DFT) calculations were performed to examine the structural and electronic features of models in the singular and conjugated states. Formations of CMT@FeC24, CMT@FeC23, and CMT@FeC22 conjugated complex systems were achieved by a major role of iron-enhanced region for making successful communications with the CMT substance. Two configurations were found for each conjugated complex system by the CMT relaxation at the metallofullerenes with meaningful results for adsorbing, retaining, and releasing processes of the adsorbed drug. The results of electronic features showed possibility of conducting a sensing function for the metallofullerenes during the adsorption of CMT substance. Consequently, the investigated conjugated complex systems were proposed towards the development of smart drug delivery platforms especially by the formation of CMT@FeC22 system.Öğe Exploring the naproxen adsorption at the surface of iron-decorated C24 fullerene-like nanocages for providing drug delivery insights along with DFT calculations(Elsevier Science Sa, 2024) Hsu, C. Y.; Saadh, M. J.; Ayesh, A. I.; El-Muraikhi, M. D.; Mirzaei, M.; Da'i, M.; Ghotekar, S.Due the importance of developing successful drug delivery platforms, the current research work done to assess the iron-decorated C24 fullerene-like nanocages for the adsorption of naproxen (NPX) drug along with density functional theory (DFT) calculations. NPX is among the important non-steroidal anti-inflammatory drugs (NSAIDs), in which its enhancement has been still under development. Accordingly, the focus of this work was on the customization of a carrier model for the NPX drug by investigating the electronic and structural features of interacting conjugated systems. To do this, three iron-decorated nanocages including FeC24, FeC23, and FeC22 models were prepared to assess the adsorption process to yield the NPX@FeC24, NPX@FeC23, and NPX@FeC22 conjugated systems. Different levels of electronic molecular orbital levels and adsorption strengths were achieved regarding the interaction of NPX and iron-decorated nanocages, in which the NPX@FeC22 model was at the highest level of strength and also electronic variations. Accordingly, suitable adsorption and detection of NPX drug were found by the assistance of iron-decorated nanocage models. Especially in the water solvent, the models of conjugations were found still stable by the advantage of iron-decorated conjugated systems. The results of this work could be proposed for further study of NPX drug delivery issues based on the iron-decorated fullerene-like nanocages.Öğe Metal-doped fullerenes as promising drug carriers of hydroxycarbamide anticancer: Insights from density functional theory(Elsevier, 2023) Salem-Bekhit, M. M.; Al Zahrani, S.; Alhabib, N. A.; Maaliw III, R. R.; Da'i, M.; Mirzaei, M.Assessing an idea of metal-doped fullerenes (MF) as promising drug carriers of hydroxycarbamide; also known as hydroxyurea, (Hyd) anticancer was done in this work by performing density functional theory (DFT) calculations. A model of carbon fullerene was doped by each of iron (Fe), nickel (Ni), and zinc (Zn) transition metal atoms to provide enhanced FeF, NiF, and ZnF doped fullerenes for working towards the Hyd anticancer regarding the drug delivery issues. The model were optimized and their evaluated features indicated a possibility of occurrence of MF -> Hyd@MF mechanism through the involving O...M and H...C interactions from the Hyd side to the MF side. The longest recovery time duration was supposed to be found for the Hyd@ZnF complex because of the largest strength and the highest conductance rate variation was supposed to be found for the Hyd@NiF complex because of the smallest energy gap. However, all the complex models were in a reasonable level of formations and electronic variations to be monitored for approaching a sensing or detecting function. In this regard, the enhanced models of FeF, NiF, and ZnF doped fullerenes were found suitable to work as promising carriers of Hyd anticancer regarding the drug delivery issues by the formation of interacting Hyd@FeF, Hyd@NiF, and Hyd@ZnF complexes in meaningful levels of structural and electronic features.Öğe Sensing the formaldehyde pollutant by an enhanced BNC18 fullerene: DFT outlook(Elsevier, 2023) Da'i, M.; Mirzaei, M.; Toiserkani, F.; Mohealdeen, S. M.; Yasin, Y.; Salem-Bekhit, M. M.; Akhavan-Sigari, R.An enhanced boron nitrogen decorated carbon fullerene with the formula BNC18 (BNC) was investigated for sensing the formaldehyde (FMA) pollutant. Density functional theory (DFT) calculations were performed to optimize the pure C fullerene and the BNC one to prepare a comparative study of facile detection of FMA substance through the formation of FMA@C and FMA@BNC complexes. The details of complexes were re recognized by the additional quantum theory of atoms in molecule (QTAIM) analyses, in which the formations of both of FMA@C and FMA@BNC were confirmed. However, the BN-decoration enhancement provided a better interacting surface for the BNC fullerene towards the FMA substance in comparison with the pure C fullerene. Moreover, the electronic molecular orbitals features indicated a significant sensing function for the BNC model by improving the semiconductivity for recognizing the adsorbed substance. In this regard, the BNC fullerene was found suitable for successfully approaching two terms of recovery time and conductance rate for sensing the FMA pollutant.Öğe The drug delivery of methimazole through the sensing function assessments of BeO fullerene-like particles: DFT study(Elsevier, 2023) Salem-Bekhit, M. M.; Da'i, M.; Rakhmatullaeva, M. M.; Mirzaei, M.; Al Zahrani, S.; Alhabib, N. A.Due to importance of developing insights into the related issues of drug delivery processes, the beryllium oxide fullerene-like particles were investigated in this work the in the original BeO form and a zinc-enhanced ZnBeO form to work for the sensing function of methimazole (MET) drug. Optimizing the geometries of molecular models and obtaining their structural and electronic features were done under performing density functional theory (DFT) calculations. To show the impacts of zinc-enhancement, singular and complex states of molecular models were analyzed based on the performed calculated results for the BeO and ZnBeO particles to detect and adsorb the MET counterpart. Formations of two MBeO complexes and one MZnBeO complex were obtained by the optimizations, in which the features of ZnBeO particle were found better for the formation of MZnBeO complex remarkably more suitable than the features of original BeO particle for the formation of MBeO complexes. In this regard, based on the adsorption strengths and the corresponding electronic-based frontier molecular orbital features, the models were characterized and to measure the recovery time and conductance rate features for the BeO and ZnBeO particles towards the sensing function of MET counterpart in order to approach a successful drug delivery process.
