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Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study
In this study, density functional theory (DFT) calculations were used to investigate the
interaction of the B 12 N 12 and Al 12 N 12 nano-cages with alprazolam (ALP) in the gas …
interaction of the B 12 N 12 and Al 12 N 12 nano-cages with alprazolam (ALP) in the gas …
[HTML][HTML] Novel pyrazolo [3, 4-d] pyrimidines as potential anticancer agents: Synthesis, VEGFR-2 inhibition, and mechanisms of action
Highlights•Novel tricyclic pyrazolo [3, 4-d] pyrimidine derivatives were synthesized.•
Compound 10k exhibited anticancer activity in vivo.•Compound 10k demonstrated VEGFR-2 …
Compound 10k exhibited anticancer activity in vivo.•Compound 10k demonstrated VEGFR-2 …
Discovery of novel coumarin-schiff base hybrids as potential acetylcholinesterase inhibitors: design, synthesis, enzyme inhibition, and computational studies
To discover anti-acetylcholinesterase agents for the treatment of Alzheimer's disease (AD), a
series of novel Schiff base-coumarin hybrids was rationally designed, synthesized …
series of novel Schiff base-coumarin hybrids was rationally designed, synthesized …
Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT …
Abstracts This work used quantum chemical method via DFT to calculate molecular
descriptors for the development of QSAR model to predict bioactivity (IC 50-50% inhibition …
descriptors for the development of QSAR model to predict bioactivity (IC 50-50% inhibition …
A novel class of phenylpyrazolone-sulphonamides rigid synthetic anticancer molecules selectively inhibit the isoform IX of carbonic anhydrases guided by molecular …
All the previously reported phenylpyrazoles as carbonic anhydrase inhibitors (CAIs) were
found to have small sizes and high levels of flexibility, and hence showed low selectivity …
found to have small sizes and high levels of flexibility, and hence showed low selectivity …
Screening of natural compounds from Cyperus rotundus Linn against SARS-CoV-2 main protease (Mpro): An integrated computational approach
Abstract Coronavirus disease 2019 (COVID-19) is a viral respiratory disease that has been
spreading across the globe. The World Health Organization (WHO) declared it as a public …
spreading across the globe. The World Health Organization (WHO) declared it as a public …
[HTML][HTML] In-silico exploration and structure-based design of praziquantel derivatives as potential inhibitors of schistosoma mansoni Glutathione S-transferase (SmGST)
Schistosomiasis is a chronic parasitic disease with significant public health challenges due
to the limited number of treatment options and increasing levels of drug resistance against …
to the limited number of treatment options and increasing levels of drug resistance against …
Benzyloxychalcone Hybrids as Prospective Acetylcholinesterase Inhibitors against Alzheimer's Disease: Rational Design, Synthesis, In Silico ADMET Prediction …
Acetylcholinesterase inhibitors (AChEIs) are crucial therapeutic targets for both the early and
severe stages of Alzheimer's disease (AD). Chalcones and their chromone-based …
severe stages of Alzheimer's disease (AD). Chalcones and their chromone-based …
Assessment of the adsorption mechanism of amantadine drug onto pristine, Si-and Ge-doped Al12N12, and Al12P12 nanocages: A comparative DFT study
In the current study, the adsorption characteristics of pristine and doped (Si and Ge)-Al 12 N
12 (AlN) and Al 12 P 12 (AlP) nanocages towards the amantadine (AM) drug have been …
12 (AlN) and Al 12 P 12 (AlP) nanocages towards the amantadine (AM) drug have been …
DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras
The development of effective drugs targeting the K-Ras oncogene product is a significant
focus in anticancer drug development. Despite the lack of successful Ras signaling …
focus in anticancer drug development. Despite the lack of successful Ras signaling …