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A facile platform of kidney failure detection through the creatinine biomarker adsorption by a zinc-doped nanocone along with computational assessments
(Elsevier, 2024) Saadh, M. J.; Hsu, C. Y.; Mahmud, S. F.; Mumtaz, H.; Mohammed, S. K.; Bahair, H.; Aday, K.
Assessing a facile detection platform of kidney failure through the creatinine biomarker adsorption by a zincdoped nanocone (ZnCone) was done in this work along with density functional theory (DFT) calculations. The singular models and bimolecular complexes were optimized by assigning the creatinine adsorbate and the ZnCone adsorbent. The Zn-doped atom managed the involving interactions with a reasonable strength of adsorption for the complex formations. Electronic molecular orbital features indicated them suitable for being detectable regarding the variations of electronic specifications. In the case of approaching recovery time and conductance rate, counteracts of complexes were strong enough to be attached to each other and the electronic variations were detectable. Finally, by the formation of strong complexes and the measurement of electronic features, the assessment of ZnCone revealed possibility of a successful platform for approaching the adsorption of creatinine biomarker regarding a facile detection of the kindly failure.
A molecular insight into the development of sensitive glucometers along with DFT investigation of glucose adsorption by a beryllium oxide particle
(Elsevier, 2024) Saadh, M. J.; Addulrahman, T. S.; Narayanan, J.; Sivapriya, T.; Sridevi, R.; Mumtaz, H.; Soliyeva, M.
A molecular insight into the sensitive glucometers along with examining the adsorption of glucose (GLU) with the assistance of a representative beryllium-oxide (BeO)-particle (BOP) was provided in this work. Quantum density functional theory (DFT) calculations were performed for optimizing the models and obtaining their required information. The results indicated the possibility of formations of six interacting configurations of GLU@BOP complexes, I- VI, with the existence of H & ctdot;O and O & ctdot;Be interactions from GLU to BOP, with a detected mode of non-classical hydrogen bond in two of the complexes. The results of interaction strengths and frontier molecular orbitals variations indicated possibilities of formations of reasonable complexes. The existence of non-covalent physical interactions helped approach a recovery time for employing the BOP in a re-adsorption process besides indicating different conductance levels. Consequently, the models of GLU@BOP complexes were found suitable for working in a sensitive adoption of GLU for developing sensitive glucometers.
An enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook
(Elsevier, 2024) Saadh, M. J.; Abdulraheem, M. N.; Ahmed, H. H.; Mohammed, S. J.; Alwan, M.; Ali, A. Y.; Karimov, D. A.
By various importance of paracetamol (PMOL) drug adsorption from environmental issues to drug overdose abasement, the current work was done to recognize the capability of an iron-encapsulated boron carbide (FBC) nanocage for working as a suitable adsorbent. Density functional theory (DFT) calculations were performed to stabilize the structures for being analyzed regarding the structural and electronic features. Accordingly, the results indicated a higher strength of formation for the PMOL@FBC complex in comparison with the PMOL@BC complex. Additionally, the variations of molecular orbital features indicated a higher sensitivity of detection of PMOL substance by the assistance of FBC nanocage. As a final remark, this claim the iron-encapsulation yielded an enhanced boron carbide nanocage for better adsorbing the paracetamol drug was affirmed by both of structural and electronic analyses revealing the importance of iron-encapsulation for approaching a better result of PMOL drug adsorption by the assistance of FBC nanocage.
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.
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.
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.
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.
Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug
(Elsevier, 2023) Saadh, M. J.; Harismah, K.; Ruiz-Balvin, M. C.; Dai, M.; Arias-Gonzales, J. L.; Cotrina-Aliaga, J. C.; Mohany, M.
Density functional theory (DFT) based computational assessments were done on sensing functions of an oxygendecorated silicon carbide (O-SiC) nanocage particle for the adsorption of mesalazine (MLZ) drug. By the importance of MLZ for medication of inflammation diseases, this work was done to make a possible drug enhancement in the presence of the O-SiC nanocage particle. Interactions of MLZ and O-SiC yielded three complexes; C1, C2, and C3, with a significant role of the carboxyl group of MLZ for making the strongest complex (C2). All complexes were reasonable in strengths by their interaction energies -17.85, -9.47, and -9.21 kcal/ mol for C2, C1, and C3, respectively. Additionally, the molecular orbital electronic features showed variations of the models leading to a distinguishable conductance rate to yield sensing functions. As a consequence, the interacting MLZ@O-SiC models were assessed to approach a successful sensing function for employing in the further drug development processes.
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.
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.
Density functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights
(Elsevier, 2024) Saadh, M. J.; Hsu, C. Y.; Shaker, R. N.; Qassem, H. M. A.; Al-Shami, K. R.; Bahair, H.; Abdulwahab, H. M. H.
The adsorption of pyrazinamide (PZA) drug by the assistance of FeC20, 20 , FeC19, 19 , and FeC18 18 iron-decorated metallofullerenes were analyzed using density functional theory (DFT) calculations regarding the drug delivery developmental issues. Formations of PZA@FeC20, 20 , PZA@FeC19, 19 , and PZA@FeC18 18 conjugated systems were analyzed by the structural and electronic features. Meaningful adsorption strengths were found for the models with a priority of PZA@FeC20 20 conjugation formation with an exterior iron atom of the metallofullerene. Three configurations were found for each conjugation mainly along with the existence of O...Fe ... Fe and O ... N interactions and a complementary H ... C interaction. Hence, the conjugated systems could show a suitable recovery time for providing the sensing function along with the changes of conductance rate levels. Indeed, the results indicated the formation of observable conjugated systems, in which the conjugations and configurations could be employed regarding a customization towards the drug delivery of PZA antibiotic in a smart mode.
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.
Density functional theory based analyses of beryllium oxide fullerene assisted adsorptions of ammonia, phosphine, and arsine toxic gases towards sensing and removal prospective applications
(Elsevier, 2024) Hsu, C. Y.; Saadh, M. J.; Taki, A. G.; Mohammed, S. K.; Bahair, H.; Adthab, A. H.; Abduvalieva, D.
The gas sensing and removal prospective was investigated in the current work to analyze a beryllium oxide (BeO) fullerene for the adsorptions of ammonia (NH3), phosphine (PH3), and arsine (AsH3) toxic gases along with applications density functional theory (DFT) calculations. The optimization of models yielded the formations of interacting BeO-NH3, BeO-PH3, and BeO-AsH3 complexes with the adsorption strengths of -25.96, -8.75, -29.09 kcal/mol, respectively. The models were analyzed further based on the nature of interactions, in which the beryllium atom showed a significant role of the existence of interactions through the formation of direct Be... N, Be...P, and Be...As interactions. Analyses of structural features indicated a priority of formation for the BeOAsH3 complex in comparison with the BeO-NH3 and BeO-PH3 complexes. The evaluated electronic features based on the frontier molecular orbitals and transferred charges also indicated a differential diagnosis of models along with a meaningful sensing activity of BeO for the gas substances. As a consequence, the successful formation of BeO-NH3, BeO-PH3, and BeO-AsH3 complexes and their featured properties were found useful for approaching the sensing and removal prospective applications.
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.
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.
Sensing functions of oxidized forms of carbon, silicon, and silicon-carbon nanocages towards the amantadine drug: DFT assessments
(Elsevier Science Sa, 2024) Saadh, M. J.; Abdullaev, S. Shukhratovich; Falcon-Roque, J. M.; Cosme-Pecho, R. D.; Castillo-Acobo, R. Y.; Obaid, M.; Mohany, M.
[No abstract available]
Sensing functions of oxidized forms of carbon, silicon, and silicon-carbon nanocages towards the amantadine drug: DFT assessments -2
(Elsevier Science Sa, 2023) Saadh, M. J.; Abdullaev, S. Shukhratovich; Falcon-Roque, J. M.; Cosme-Pecho, R. D.; Castillo-Acobo, R. Y.; Obaid, M.; Mohany, M.
The current work was done to assess the sensing functions of oxidized forms of carbon (OC), silicon (OSi), and silicon-carbon (OSiC) nanocages towards the amantadine (AMN) drug substance regarding the importance of providing further insights into the nano-based drug diagnosis and delivery. AMN is a known drug for its significant activity against the influenza infections and Parkinson's disease. The required features of this work were evaluated using density functional theory (DFT) calculations to for analyze the terms of recovery time and conductance rate. The formation of bimolecular AMN@nanocage complex models were confirmed though the existence of non-covalent physical interactions with the highest total strength for the AMN@OSi complex model in comparison with the AMN@OSiC and AMN@OC complex models. Indeed, the OSi model showed a significant role for participating in interactions with the AMN substance with the longest recovery time. Subsequently, the evaluated electronic features indicated measurable situations of frontier molecular orbitals for approaching the conductance rate issue, in which the AMN@OSiC complex was recorded with the highest conductance rate changes among the complex models. As a consequence, the investigated AMN@nanocage complex models were found suitable based on the features of recovery time and conductance rate to be involved in further investigations of smart and targeted drug delivery processes.

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