16 hasil untuk "Hashmi, Muhammad Ali"
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Main-group metal cyclophane complexes with high coordination numbers
Density functional theory calculations using the PBE0-D3BJ hybrid functional have been employed to investigate the complexation of main-group metal-cations with [2.2.2]paracyclophane and deltaphane. Geometry optimization under symmetry constraints was performed to observe the mode of coordination…
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The C(2)N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX(3) (X = Cl, Br, I) explosives
Explosives are quite toxic and destructive; therefore, it is necessary to not only detect them but also remove them. The adsorption behavior of NX(3) analytes (NCl(3), NBr(3) and NI(3)) over the microporous C(2)N surface was evaluated by DFT calculations. The nature of interactions between NX(3)…
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Traditional Uses, Phytochemistry, and Pharmacology of Olea europaea (Olive)
Aim of the Review. To grasp the fragmented information available on the botany, traditional uses, phytochemistry, pharmacology, and toxicology of Olea europaea to explore its therapeutic potential and future research opportunities. Material and Methods. All the available information on O. europaea…
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Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions
Two-dimensional (2D) monolayer nanomaterials are the thinnest possible membranes with interesting selective permeation characteristics. Among two-dimensional materials, graphenes and hexagonal boron nitride (h-BN) are the most promising membrane materials, which can even allow the separation of…
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Detection of nitro-aromatics using C(5)N(2) as an electrochemical sensor: a DFT approach
Nitroaromatics impose severe health problems and threats to the environment. Therefore, the detection of such hazardous substances is essential to save the whole ecosystem. Herein, the C(5)N(2) sheet is used as an electrochemical sensor for the detection of 1,3-dinitrobenzene (1,3-DNB)…
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Determination of the Absolute Configuration of Ballonigrin Lactone A Using Density Functional Theory Calculations
[Image: see text] We report the determination of the absolute configuration of a diterpenoid, namely, ballonigrin lactone A (BLA), by comparison of the computed optical rotations, [α](D), of its two diastereomers using density functional theory (DFT) calculations to the experimental [α](D) value of…
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Finding New Precursors for Light Harvesting Materials: A Computational Study of the Fluorescence Potential of Benzanthrone Dyes
[Image: see text] Benzanthrone dyes are organic luminophores with excellent optoelectronic properties. This computational investigation is based on density functional theory and aims to explore the photophysical behavior of some of the reported aminobenzanthrones in addition to many unreported dyes…
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In Vitro Screening and MD Simulations of Thiourea Derivatives against SARS-CoV-2 in Association with Multidrug Resistance ABCB1 Transporter
[Image: see text] Severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) is considered a global public health concern since it causes high morbidity and mortality. Recently, it has been reported that repurposed anti-COVID-19 drugs might interact with multidrug resistance ABC transporter…
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Palladium(0) Catalyzed Synthesis of (E)-4-Bromo-N-((3-bromothiophen-2-yl)methylene)-2-methylaniline Derivatives via Suzuki Cross-Coupling Reaction: An Exploration of Their Non-Linear Optical Properties, Reactivity and Structural Features
A series of (E)-4-bromo-N-((3-bromothiophen-2-yl)methylene)-2-methylaniline analogs synthesized in considerable yields through Suzuki cross-coupling reactions. Various electron donating and withdrawing functional moieties were successfully incorporated under the employed reaction conditions…
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Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor
In the current study, a covalent triazine framework (CTF-0) was evaluated as an electrochemical sensor against industrial pollutants i.e., O(3), NO, SO(2), SO(3), and CO(2). The deep understanding of analytes@CTF-0 complexation was acquired by interaction energy, NCI, QTAIM, SAPT0, EDD, NBO and FMO…
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Brain network topology predicts participant adherence to mental training programs
Adherence determines the success and benefits of mental training (e.g., meditation) programs. It is unclear why some participants engage more actively in programs for mental training than others. Understanding neurobiological factors that predict adherence is necessary for understanding elements of…
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Facile Synthesis of 5-Aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides via Suzuki Cross-Coupling Reactions, Their Electronic and Nonlinear Optical Properties through DFT Calculations
Synthesis of 5-aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides (4a–4n) by a Suzuki cross-coupling reaction of 5-bromo-N-(pyrazin-2-yl)thiophene-2-carboxamide (3) with various aryl/heteroaryl boronic acids/pinacol esters was observed in this article. The intermediate compound 3 was prepared by…
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Investigation of Novel Benzoxazole-Oxadiazole Derivatives as Effective Anti-Alzheimer’s Agents: In Vitro and In Silico Approaches
Alzheimer’s disease (AD) is a progressive neurological illness that is distinguished clinically by cognitive and memory decline and adversely affects the people of old age. The treatments for this disease gained much attention and have prompted increased interest among researchers in this field. As…
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Synthesis of Functionalized Thiophene Based Pyrazole Amides via Various Catalytic Approaches: Structural Features through Computational Applications and Nonlinear Optical Properties
In the present study, pyrazole-thiophene-based amide derivatives were synthesized by different methodologies. Here, 5-Bromothiophene carboxylic acid (2) was reacted with substituted, unsubstituted, and protected pyrazole to synthesize the amide. It was observed that unsubstituted amide…
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Design, synthesis, and spasmolytic activity of thiophene-based derivatives via Suzuki cross-coupling reaction of 5-bromothiophene-2-carboxylic acid: their structural and computational studies
In the current research work, a facile synthesis of a series of novel thiophene-based derivatives of 5-bromothiophene-2-carboxylic acid ( 1 ) have been synthesized. All analogs ( 5a - 5e , 10a - 10f ) were obtained from the coupling reaction of 5-bromothiophene-2-carboxylic acid ( 1 ) and different…
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Synthesis, Carbonic Anhydrase II/IX/XII Inhibition, DFT, and Molecular Docking Studies of Hydrazide-Sulfonamide Hybrids of 4-Methylsalicyl- and Acyl-Substituted Hydrazide
Carbonic anhydrases (CAs and EC 4.2.1.1) are the Zn(2+) containing enzymes which catalyze the reversible hydration of CO(2) to carbonate and proton. If they are not functioning properly, it would lead towards many diseases including tumor. Synthesis of hydrazide-sulfonamide hybrids (19-36) was…