Browsing by Author "Al-Sawaff Z.H."

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A B3LYP/DFT Study on the Structure Activity Relationship for Benzimidazole Derivatives in Water Solution
(2022-08-01) Al-Sawaff Z.H.; Basaran M.A.; Kandemirli F.
Abstract: In this article, a theoretical chemical study on 41 benzimidazole derivatives compounds used to treat osteoporosis was performed in water phase using density functional theory (DFT) based on the 6-311 basis set and B3LYP method as the level of theory to calculate energetic behavior and quantitative chemical descriptors such as energy gap between HOMO and LUMO, the total energy of different orbital transitions, chemical hardness, softness, electrophilicity index, and electronegativity. The results showed a noticeable difference between the compounds concerning chemical parameters due to substituting the active chemical molecules at the compounds’ R1, R2, R3, and R4 sites. The results showed that compound no. 3 could be considered the most exciting compound due to its unique values obtained. On the other hand, it was found an appropriate relationship between the quantitative arithmetic variables and the IC50 values for each compound. Statistical analysis between the compounds under test and a quantitative descriptor of the ten traits were included to produce two different prediction models based on artificial neural networks due to negative and positive IC50 values after data pre-processing.
A Comparative Density Functional Theory Study of BMSF-BENZ Chemisorption on Zn12O12, Al12P12 Nanocages
(2022-01-01) Al-Sawaff Z.H.; Dalgic S.S.; Najim Z.A.; Othman S.S.; Kandemirli F.
The present study aims to investigate the potential and capability of Zinc-Oxide nanocage and aluminum phosphide nanocage to detect and adsorb ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl) phenyl]methyl}-2-[4-(propane-2-))yl) phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we selected seven stable locations for BMSF-BENZ to be adsorbed on the surface of these nanocages. All considered configurations are optimized using DFT theory at the 6-31G** basis set and B3LYP level of theory. Then from optimized structures, the Quantum theory of atom in the molecule (QTAIM), Reduced density gradient (RDG) Analysis, and Molecular Orbital Analysis (MO) were performed. The results showed that the reaction of BMSF-BENZ with the nanocages was highly exothermic, indicating the high chemical adsorption of the new complexes. The adsorption energies on the ZnO nanocage were higher than those of AlP for all the investigated active atoms in the drug complex, where the adsorption energies were (-28.20, -37.86, -27.36, -23.59, -30.30, -42.55, and -32.49) Kcal/mol, and (-17.03, -28.30, -15.45, -16.70, -18.22, -18.35, and -18.64) Kcal/mol for ZnO and Al-P nanocages respectively. Topology analyses such as QTAIM and NCI/RDG indicate that the interactions between the BMSF-BENZ drug and the surface of the ZnO nanocage are more substantial than those of the AlP nanocage. The results of the obtained charge, the total density of states (TDOS), and molecular orbital-boundary analysis confirm a characteristic orbital hybridization upon adsorption of BMSF-BENZ, indicating the potential application of AlP as a biochemical adsorbent for BMSF-BENZ. Nevertheless, ZnO nanocage could be a candidate for drug delivery applications.
A comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection
(2023-05-01) Dalgic S.S.; Al-Sawaff Z.H.; Dalgic S.; Kandemirli F.
In this work, we have presented a comparative study on Ribavirin (RBV) drug sensing and detection on the pristine and functionalized single-wall carbon nanotubes (f-SWCNTs) by Density Functional Theory (DFT) method. The pristine and metal-doped zigzag (4,0) and (6,0) SWCNTs were first considered for the RBV adsorption. All the probable positions of RBV adsorption were investigated to find which one is energetically favourable. The topology analysis of the Quantum theory of atoms in a molecule (QTAIM) with non-covalent interactions (NCI-RDG), Frontier molecular orbitals (FMO), Density of states (DOS), and non-linear optical (NLO) analysis were carried out to understand the molecular structure, electrical, electronic and optical properties of complexes. The charge analysis indicates that charge transfer is from the adsorbed RBV to the pristine and metal-doped (4,0) and (6,0) SWCNTs. The highest values of adsorption energies for Al-, Si-doped and pristine (4,0) SWCNTs were determined as −34.688, −87.999 and −10.382 kcal/mol, respectively, whereas corresponding values for metal-doped and pristine (6,0) SWCNTs are about −43.592, −20.661 and −12.414 kcal/mol, respectively. The results suggest that those bare and metal-doped (4,0) SWCNTs and (6,0) Si-SWCNTs can serve as promising sensors in practical applications to detect, recognize and carrier RBV drug for its medicinal drug delivery applications. Based on the NLO properties of (6,0) Si-SWCNTs and pristine (6,0) SWCNT (with an acceptable recovery time of 279s and first hyper polarizability value of β = 229.25 × 10−30 cm5 esu−1), those nanotubes may be possible candidates to be used as the optoelectronic sensor for RBV drug. The appropriate short length of nanotubes was obtained.
A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE
(2022-01-01) Al-Sawaff Z.H.; Dalgic S.S.; Kandemirli F.
This study aims to investigate the capability of Silicon-Doped Carbon Nanotube (Si-CNT) to detect and adsorb the BMSF-BENZ ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{ [3-(methylsulfonyl)phenyl] methyl}-2-[ 4-(propane-2-))yl) phenyl ]-1H-1, 3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing BMSF-BENZ drugs on the surface of the Si-CNT nanotube. All considered configurations are optimized using the density functional theory (DFT) at the 6-31G** basis set and B3LYP-B97D level of theory. Then from optimized structures, for each nanoparticle, we selected seven stable locations for the adsorption of BMSF-BENZ in (Br, N8, N9, N58, O35, O41 and S) active atoms on the surface of the selected nanoparticle. The quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG) analysis, and molecular orbital (MO) analysis were also established. The calculated results indicate that the distance between nanotube and drug from the N8 site is lower than from all other locations sites for all investigated complexes, and adsorption of BMSF-BENZ from the N8 site is more favorable for the Si-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT is a promising adsorbent for this drug as Adsorption energy Eads of BMSF-BENZ/Si-CNT complexes are (-13.08,-43.50,-17.90,-31.29,-25.57,-16.56, and-28.05) kcal/mol in the gas phase. As well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free energies of all atoms.
A microcontroller based microfluidic biochip for calcium percentage detection in blood
(2022-04-01) Al-Sawaff Z.H.; Rashid Z.M.; Al-Okby M.F.R.; Kandemirli F.
Apheresis is an essential step in clinical diagnostic. Searching for a safe and fast way was necessary to avoid wasting time and obtain the desired results efficiently. This research includes two stages: First, a microfluidic biochip with the properties of fast processing response, automation capability, and low-cost was designed having a tiny mesh-type channel that filters pure plasma from the blood components and a straight channel to deliver the pure plasma to a tank. Second, an automated system was designed to detect blood calcium levels using a microcontroller and a colors-detection sensor TCS3200-DB. The device is designed to take a 0.15 to 2.15 mg/dL, 10-160 μm blood sample, which is considered small compared to the samples taken for the blood apheresis process used in laboratories where a substantial quantity of pure plasma is obtained naturally. Pure plasma is mixed with calcium detectors R1 and R2 to get a violet-colored solution with a wavelength between 390 nm to 440 nm. The results of the proposed device were compared with the traditional methods used spectroscopy method using concentrations of 10 different blood samples, and the results proved that there is a slight error between the two processes.
A new approach to develop biometric fingerprint using human right thumb fingernail
(2023-07-01) Al-Sultan T.G.; Abduljabar A.Q.; Alkhaled W.H.; Al-Sawaff Z.H.; Kandemirli F.
In this article, we analyzed the structure of human nails to develop a modern biometric authentication system based on the nail bed and finger lunula. The results of the studies on the collected images proved that each fingernail has distinctive characteristics in terms of the length and width of the nail and the lunula, even identical twins. We focused on the fingernail of the right thumb because of its large size and the accuracy and clarity of the nail. The mediation of the indicative points on the nail bed and on the lunula was used to form the pentagonal structure and use it as a region of interest. Then an ensemble independent component analysis, principal component analysis, haar wavelet, and scale invariant feature transformation, were used. Later we classified these algorithms using support vector machine and Naive Bayes techniques, the performance of each algorithm was analyzed by feature extraction with two classifiers. This study was conducted on 100 participants and showed that this new method could be used as a biometric identification system for humans. There was no similarity in results for all verified samples.
Design and modeling of an upper limb exoskeleton to assist elbow joint movement using surface emg signals
(2020-02-01) Yahya Y.Z.; Al-Sawaff Z.H.
This paper presents a design and model of a powered elbow exoskeleton to assist the movement of elbow joint. This exoskeleton will strengthen the elbow joint by providing a controllable torque in addition to that generated by elbow joint muscles. Therefore, it can be used for healthy people and for physically weak people, such as disabled or elderly people, in performing their daily activities. The proposed design focuses on using EMG signals recorded from biceps and triceps muscles (which are responsible for elbow joint movements) to control the exoskeleton in performing elbow flexion/extension. The EMG signals and elbow flexion angle were recorded from four healthy subjects whilst performing different tasks of elbow flexion/extension. Pre-processing and conditioning of EMG signals were performed by system hardware while MATLAB/Simulink was used for further signal processing and for designing the whole system of arm and exoskeleton. EMG signals from biceps and triceps muscles were used as reference inputs to the model giving the intended motion. In the design, the parameters of the components, such as the DC motor, gear box and conditioning circuits, were taken from available (off the shelf) cheap components to make it easy and cheap to implement the proposed exoskeleton. In addition, all the torques: the forearm and exoskeleton torques and the torque generated by the muscles, were taken into consideration in the design for being as close as possible to the practice. Future work will be to develop a prototype to implement the proposed design.
Design of an orthopedic smart splint using nickel-titanium shape memory alloy
(2023-03-01) Alhialy A.; Alkhaled W.H.; Al-Sultan T.G.; Al-Sawaff Z.H.; Kandimerli F.
People with broken bones suffer from symptoms of muscular atrophy as a result of a lack of movement, so it was necessary to find effective solutions due to the relative pain they cause and the difficulty of movement after healing. In this paper, we proposed a smart splint made of nickel-titanium shape memory alloys (SMA) wires. These alloys have unique properties compared to other materials, the most important of which is maintaining the original shape during manufacturing at a certain temperature. Temperature, pressure, as well as humidity, were analyzed and monitored while the patient wore the splint to reach the best possible results by using a microcontroller. The results showed that there was a significant improvement for the muscles in a short time when using the proposed splint, as the percentage of qualified muscle recovery increased by more than 70% when using the usual splint. The wires used had an effective role in rehabilitating these muscles by performing a permanent local massage. due to the different diameters of these wires, a different response to temperature change was recorded.
Developing a New Algorithm to Detect Right Thumb Fingernail in Healthy Human
(2023-04-01) Ebrahem A.T.; Younis N.K.; Talab A.W.; Al-Sawaff Z.H.; Kaudemhii F.
DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation
(2022-12-01) Al-Sawaff Z.H.; Dalgic S.S.; Kandemirli F.; Monajjemi M.; Mollaamin F.
Abstract: 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 lower than from all other locations sites for all investigated nanotubes, and adsorption is more favorable, especially for Al-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of Hydroxychloroquine with Al-CNT is stronger than Si-CNT and SiC-NT. The results clarify that Al-CNT is a promising adsorbent for this drug as Eads of Hydroxychloroquine/Al-CNT complexes are –45.07, –15.78, –45.15, –93.53 kcal/mol in the gas phase and –43.02, –14.43, –43.86, –88.97 kcal/mol for aqueous solution. The energy gap of the Hydroxychloroquine/Al-CNT system is in the range of 2.32 to 3.84 eV.
Electromagnetic field smart splint for bone fixing and rehabitation using niti shape memory alloy
(2020-03-01) Al-Sawaff Z.H.; Rashid Z.M.; Yahya Y.Z.; Kandemirli F.
Patients who suffer from broken bone co uld be prescribed splints to support their treatment procedures. The normal fabrication style of tailored splints is talent dependent long and also the splints themselves create varied issues with regards to the patient's response. Between many different special characteristics of Shape Memory Alloys (SMAs) that they have the power to come to an original form once heated. However, the general modification of associate degree existing part will powerfully be affected by the thermal and thermo-s mechanical properties. Therefore, shape memory alloys have been discovered numerous materials, which may typically be classified into Nobel-metal based mostly, Cu based, Fe based, NiTi alloy based system and metalloid shape memory alloys. Electrical stimulation has been applied to a number of different ways to influence tissue and bone healing. Most of the early works were carried out by orthopedic surgeons looking for new ways of enhancing fracture healing, especially those fractures that had developed into nonunion. Electrical energy can be supplied to a fracture by direct application of electrodes or inducing current by use of pulsed electromagnetic field or capacitive coupling. Many of these techniques have not been standardized.
Erratum to: Quantum Chemical Calculations on Two Compounds of Proquazone and Proquazone Type Calcites as a Calcium Sensing Receptor (CaSR) Inhibitory Profiles (Russian Journal of Bioorganic Chemistry, (2021), 47, 3, (777-783), 10.1134/S106816202103016X)
(2021-07-01) Shntaif A.H.; Rashi Z.M.; Al-Sawaff Z.H.; Kandemirli F.
An Erratum to this paper has been published: https://doi.org/10.1134/S106816202134001X
New Biomedical Applications Approach using Shape Memory Polymers for Muscles Rehabilitation and the Accompanying Wounds after Severe Bone Fractures
(2022-12-01) Hashim W.; Al-Sultan T.G.; Alhialy A.; Al-Sawaff Z.H.; Kandimerli F.
This article introduces a new approach for modern applications of medical devices using shape memory polymers to aid in the rehabilitation of muscles and injuries attached to severe fractures. The group of heaters connected with the splint controls the temperature and humidity inside the affected area. Microcontrollers were attached to the polymer plate in order to directly control the required parameters and changes in addition to giving direct commands to the connected sensors. Because of the property of changing the outer shape of the polymer after being exposed to a certain temperature and returning to the normal shape after the removal of the external influence, the designed polymer plate applies light intermittent pressure on the wound area, muscles, and surrounding tissues, which helps to speed up the rehabilitation of these muscles, especially after She suffered from stiffness due to lack of movement during the period of treatment.
Quantum Chemical Calculations on Two Compounds of Proquazone and Proquazone Type Calcites as a Calcium Sensing Receptor (CaSR) Inhibitory Profiles
(2021-05-01) Ahmed Hassen Shntaif; Rashi Z.M.; Al-Sawaff Z.H.; Kandemirli F.
Abstract—: A quantum chemical study was done on two compounds of proquazone and proquazone type calcilytics (6-methoxy-1-(propan-2-yl)-4-[4-(propan-2-yl)phenyl]-1,2 dihydroquinazolin-2-one), and (1-{[3-(2-hydroxyethoxy)phenyl]methyl}-6-(prop-2-yn-1-yloxy)-5-[3-(propan-2-yl)phenyl]-1,2-dihydroquinazolin-2-ol), as a calcium-sensing receptor. The study was done in gas phase using DFT/B3LYP method was considered to calculate the energetic behavior and the quantum chemical descriptors such as the energy gap between HOMO and LUMO, the total energy for various orbital transitions, chemical hardness, softness, electrophilicity index, electro-negativity. Besides, a theoretical study was done on the compounds, in order to study and examine the effect of changing the temperature of the molecule which was from (200 to 1000 K) on thermodynamics properties (enthalpy, entropy, heat capacity, and correlation properties). From the results obtained, there was a noticeable difference between the two compounds regarding the chemical parameters, where the first compound seems to be more stable than the second compound.