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91.
Mohammad G. Al-Thiabat Amirah Mohd Gazzali Noratiqah Mohtar Vikneswaran Murugaiyah Ezatul Ezleen Kamarulzaman Beow Keat Yap Noorsaadah Abd Rahman Rozana Othman Habibah A. Wahab 《Molecules (Basel, Switzerland)》2021,26(17)
Drug targeting is a progressive area of research with folate receptor alpha (FRα) receiving significant attention as a biological marker in cancer drug delivery. The binding affinity of folic acid (FA) to the FRα active site provides a basis for recognition of FRα. In this study, FA was conjugated to beta-cyclodextrin (βCD) and subjected to in silico analysis (molecular docking and molecular dynamics (MD) simulation (100 ns)) to investigate the affinity and stability for the conjugated system compared to unconjugated and apo systems (ligand free). Docking studies revealed that the conjugated FA bound into the active site of FRα with a docking score (free binding energy < −15 kcal/mol), with a similar binding pose to that of unconjugated FA. Subsequent analyses from molecular dynamics (MD) simulations, root mean square deviation (RMSD), root mean square fluctuation (RMSF), and radius of gyration (Rg) demonstrated that FA and FA–βCDs created more dynamically stable systems with FRα than the apo-FRα system. All systems reached equilibrium with stable RMSD values ranging from 1.9–2.4 Å and the average residual fluctuation values of the FRα backbone atoms for all residues (except for terminal residues ARG8, THR9, THR214, and LEU215) were less than 2.1 Å with a consistent Rg value of around 16.8 Å throughout the MD simulation time (0–100 ns). The conjugation with βCD improved the stability and decreased the mobility of all the residues (except residues 149–151) compared to FA–FRα and apo-FRα systems. Further analysis of H-bonds, binding free energy (MM-PBSA), and per residue decomposition energy revealed that besides APS81, residues HIS20, TRP102, HIS135, TRP138, TRP140, and TRP171 were shown to have more favourable energy contributions in the holo systems than in the apo-FRα system, and these residues might have a direct role in increasing the stability of holo systems. 相似文献
92.
Maged H. Zohdy Abdel Wahab M. El-Naggar Nisreen M. Ali 《European Polymer Journal》2009,45(10):2926-2934
A novel coating formulation to impart ultraviolet (UV) protection property to cotton, Polyethylene trephethalate (PET) and cotton/PET fabrics was prepared and gamma rays as an ionizing radiation was utilized for surface curing. Natural occurring aluminum potassium sulfate (Alum) was used individually and in binary coat with Zinc Oxide (ZnO), to induce the UV-blocking properties. It was found that using Alum (0.3 g/ml) caused a prompt increase in ultraviolet protection factor (UPF) over the uncoated fabrics. Moreover, the incorporated ZnO in the binary coat increased the UPF for two to threefold than the stand-alone Alum coating, specially in case of PET coated fabric. Water absorbance and moisture regain of ZnO and Alum/ZnO coated fabrics showed a decrease over the blank samples, due to the usage of oligomer/monomer combination. On contrary, Alum showed a hydrophilic effect with the increase in its content in the formulation. Surface Electron Microscope showed the homogenous coating of fibers. X-ray diffraction (XRD), energy dispersive X-ray (EDX) and water vapor permeability were also tested for coated samples. 相似文献
93.
The problem of reconstructing the spatial support of an extended radiating electric current source density in a lossy dielectric medium from transient boundary measurements of the electric fields is studied. A time reversal algorithm is proposed to localize a source density from loss-less wave-field measurements. Further, in order to recover source densities in a lossy medium, we first build attenuation operators thereby relating loss-less waves with lossy ones. Then based on asymptotic expansions of attenuation operators with respect to attenuation parameter, we propose two time reversal strategies for localization. The losses in electromagnetic wave propagation are incorporated using the Debye's complex permittivity, which is well-adopted for low frequencies (radio and microwave) associated with polarization in dielectrics. 相似文献
94.
Elastic constants and thermodynamic properties of zinc blende CuBr are calculated using a molecular dynamics simulation based on Tersoff empirical interatomic potential. We find that the elastic modulus C11 is bigger than the other theoretical and experimental data, while C12 is somewhat small. The elastic modulus C44 is in good agreement with the theoretical calculations and experiment. Thermal expansion coefficient, specific heat capacity at constant volume and thermal conductivity are in very well agreement with experimental data. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
95.
In this work, a computational technique based on semiempirical SCF MO method MSINDO, has been used for investigation of the adsorption and photocleavage of para-chlorophenol (p-CP) molecule on the anatase TiO2 (0 0 1) and (1 0 0) surfaces. The surfaces have been modeled with two saturated clusters Ti21O58H32 and Ti36O90H36. The optimization of the perpendicular conformation of p-CP molecule relative to the anatase TiO2 (1 0 0) surface, has resulted in a linkage of the molecule to the surface titanium atom via phenolic oxygen atom. We studied the aromatic ring cleavage by singlet oxygen (1O2) and superoxide radical anion () and accordingly, relevant mechanisms are suggested. The results reveal that the ring opening path of p-CP molecule on TiO2 (1 0 0) surface, following the single electron transfer/ mechanism, is energetically more favourable than the 1O2/dioxetane mechanism. 相似文献
96.
Irfan Ahmad Safia Irfan Mohammed Abohashrh Shadma Wahab Shahabe Saquib Abullais Mukhatar Ahmed Javali Nazima Nisar Mohammad Mahtab Alam Saurabh Srivastava Mohd Saleem Gaffar Sarwar Zaman Irshad Ahmad Nasrin Mansuri 《Molecules (Basel, Switzerland)》2021,26(1)
Background: The red-complex bacteria are one of the most significant complexes found simultaneously in subgingival plaque next to the periodontal pocket. The current antibacterial treatment is not adequate, and multidrug resistance to it is developing. Henceforth, the antibacterial effect of the ethanolic extract of Nepeta deflersiana was put to test against red-complex bacteria in patients with chronic periodontitis. Methods: Well diffusion and micro broth dilution procedure by Alamar blue were applied to assess the zone of inhibition (ZOI), the minimum inhibitory concentration (MIC), and the minimum bactericidal concentration (MBC). Anti-virulence efficacies of the plant extract that comprise of adherence and formation of biofilms were examined by the process of adherence and biofilm production assay. Results: The crude extract of Nepeta deflersiana exhibited significant inhibitory outcome against periodontopathic bacteria with noteworthy MIC (0.78–3.12 mg/mL), inhibitory zone (12–20 mm), as well as MBC (3.12–12.50 mg/mL). The N. deflersiana extract inhibited bacterial adhesion ranging from 41% to 52%, 53% to 66%, and 60% to 79% at the given MIC × 0.5, MIC × 1, and MIC × 2 in succession. Substantial suppression was also developed in the biofilm production of the investigated periodontopathic strains following exposure to numerous concentrations of N. deflersianan extract for a period of 24 and 48 h. Conclusion: These outcomes divulge a new concept that N. deflersiana extract can be utilized to manufacture valuable antibacterial compounds to treat chronic and acute periodontitis. This identifies N. deflersiana as an essential natural source for future drug development. 相似文献
97.
Maywan Hariono Rollando Rollando I Yoga Abraham Harjono Alfonsus Suryodanindro Michael Yanuar Thomas Gonzaga Zet Parabang Pandu Hariyono Rifki Febriansah Adi Hermawansyah Wahyuning Setyani Habibah Wahab 《Molecules (Basel, Switzerland)》2021,26(5)
In our previous work, the partitions (1 mg/mL) of Ageratum conyzoides (AC) aerial parts and Ixora coccinea (IC) leaves showed inhibitions of 94% and 96%, respectively, whereas their fractions showed IC50 43 and 116 µg/mL, respectively, toward Matrix Metalloproteinase9 (MMP9), an enzyme that catalyzes a proteolysis of extracellular matrix. In this present study, we performed IC50 determinations for AC n-hexane, IC n-hexane, and IC ethylacetate partitions, followed by the cytotoxicity study of individual partitions against MDA-MB-231, 4T1, T47D, MCF7, and Vero cell lines. Successive fractionations from AC n-hexane and IC ethylacetate partitions led to the isolation of two compounds, oxytetracycline (OTC) and dioctyl phthalate (DOP). The result showed that AC n-hexane, IC n-hexane, and IC ethylacetate partitions inhibit MMP9 with their respective IC50 as follows: 246.1 µg/mL, 5.66 µg/mL, and 2.75 × 10−2 µg/mL. Toward MDA-MB-231, 4T1, T47D, and MCF7, AC n-hexane demonstrated IC50 2.05, 265, 109.70, and 2.11 µg/mL, respectively, whereas IC ethylacetate showed IC50 1.92, 57.5, 371.5, and 2.01 µg/mL, respectively. The inhibitions toward MMP9 by OTC were indicated by its IC50 18.69 µM, whereas DOP was inactive. A molecular docking study suggested that OTC prefers to bind to PEX9 rather than its catalytic domain. Against 4T1, OTC showed inhibition with IC50 414.20 µM. In conclusion, this study furtherly supports the previous finding that AC and IC are two herbals with potential to be developed as triple-negative anti-breast cancer agents. 相似文献
98.
Chandan L. Barhate M. Farooq Wahab Zachary S. Breitbach David S. Bell Daniel W. Armstrong 《Analytica chimica acta》2015
State of the art chiral chromatography still employs 3–5 μm bonded or immobilized chiral selectors in 10–25 cm columns. With the availability of 1.9 μm narrow particle size distribution (NPSD) silica, it is now possible to make ever shorter, high efficiency columns practical for sub-minute chiral separations. Three macrocyclic glycopeptides (teicoplanin, teicoplanin aglycone, and vancomycin) were bonded onto 1.9 μm NPSD particles. Such packed columns had ∼80% lower backpressure as compared to polydisperse (PD) 1.7 μm silica materials when using the same mobile phase. The decreased backpressure allowed for diminution of frictional heating and allowed for the use of the 1.9 μm NPSD particle based columns at high flow rates. The 1.9 μm NPSD particle based columns showed up to 190,000 plates m−1 for chiral molecules and 210,000 plates m−1 for achiral probes. Representative enantiomeric separations are shown for wide classes of compounds, including different types of amino acids, β-blockers, and pharmaceutically important heterocyclic compounds such as oxazolidinones. Applications in three liquid chromatography modes, namely, reversed phase, polar organic mode and normal phase chiral separations were shown with resolution values ranging from 1.5 to 5.7. Additionally, the same columns were used with supercritical fluid chromatography (SFC) for ultrafast separations. 相似文献
99.
Recent Advances on Nitrogen-Doped Porous Carbons Towards Electrochemical Supercapacitor Applications
Hafiza Komal Zafar Sara Zainab Maria Masood Manzar Sohail Syed Shoaib Ahmad Shah Mohammad R. Karim Anthony O'Mullane Kostya Ostrikov Geoffrey Will Md A. Wahab 《Chemical record (New York, N.Y.)》2024,24(1):e202300161
Due to ever-increasing global energy demands and dwindling resources, there is a growing need to develop materials that can fulfil the World's pressing energy requirements. Electrochemical energy storage devices have gained significant interest due to their exceptional storage properties, where the electrode material is a crucial determinant of device performance. Hence, it is essential to develop 3-D hierarchical materials at low cost with precisely controlled porosity and composition to achieve high energy storage capabilities. After presenting the brief updates on porous carbons (PCs), then this review will focus on the nitrogen (N) doped porous carbon materials (NPC) for electrochemical supercapacitors as the NPCs play a vital role in supercapacitor applications in the field of energy storage. Therefore, this review highlights recent advances in NPCs, including developments in the synthesis of NPCs that have created new methods for controlling their morphology, composition, and pore structure, which can significantly enhance their electrochemical performance. The investigated N-doped materials a wide range of specific surface areas, ranging from 181.5 to 3709 m2 g−1, signifies a substantial increase in the available electrochemically active surface area, which is crucial for efficient energy storage. Moreover, these materials display notable specific capacitance values, ranging from 58.7 to 754.4 F g−1, highlighting their remarkable capability to effectively store electrical energy. The outstanding electrochemical performance of these materials is attributed to the synergy between heteroatoms, particularly N, and the carbon framework in N-doped porous carbons. This synergy brings about several beneficial effects including, enhanced pseudo-capacitance, improved electrical conductivity, and increased electrochemically active surface area. As a result, these materials emerge as promising candidates for high-performance supercapacitor electrodes. The challenges and outlook in NPCs for supercapacitor applications are also presented. Overall, this review will provide valuable insights for researchers in electrochemical energy storage and offers a basis for fabricating highly effective and feasible supercapacitor electrodes. 相似文献
100.
SiddharthaSuveda Aarya Kapil DevSuresh Kumar Raghuvanshi J.B.M. KrishnaM.A. Wahab 《Radiation Physics and Chemistry》2012,81(4):458-462
Effect of 1.25 MeV gamma radiation on the structural and optical properties of virgin and gamma irradiated (0-2000 kGy) Polyethyleneterephthalate (PET) polymer samples are analyzed using powder X-ray diffractometer and UV-vis spectrophotometer. Diffraction pattern of PET polymer indicates the semi-crystalline in nature whereas the crystallinity increases with increasing dose of irradiation. The remarkable variation in crystallite size is also observed. The absorption and activation energy increase and the optical band gap (Eg) decreases with increasing dose in UV-vis studies. The existence of the maximum absorption, their shifting and broadening due to gamma irradiation in PET polymer are also discussed. 相似文献