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Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …
clinical drug discovery, and various computational techniques and software programs are …
The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes
Highlights•Which molecular dynamics (MD) techniques are available for drug design?•How
is MD used to investigate ligand–macromolecule complexes?•How are MD studies applied …
is MD used to investigate ligand–macromolecule complexes?•How are MD studies applied …
Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors
Antimalarial drug resistance has thrown a spanner in the works of malaria elimination. New
drugs are required for ancillary support of existing malaria control efforts. Plasmodium …
drugs are required for ancillary support of existing malaria control efforts. Plasmodium …
In silico screening of hundred phytocompounds of ten medicinal plants as potential inhibitors of nucleocapsid phosphoprotein of COVID-19: an approach to prevent …
R Rolta, R Yadav, D Salaria, S Trivedi… - Journal of …, 2021 - Taylor & Francis
Currently, there is no specific treatment to cure COVID-19. Many medicinal plants have
antiviral, antioxidant, antibacterial, antifungal, anticancer, wound healing etc. Therefore, the …
antiviral, antioxidant, antibacterial, antifungal, anticancer, wound healing etc. Therefore, the …
New series of thiazole derivatives: synthesis, structural elucidation, antimicrobial activity, molecular modeling and MOE docking
Based on the extensive biological activities of thiazole derivatives against different types of
diseases, we are interested in the effective part of many natural compounds, so we …
diseases, we are interested in the effective part of many natural compounds, so we …
Identification of 1H-purine-2, 6-dione derivative as a potential SARS-CoV-2 main protease inhibitor: molecular docking, dynamic simulations, and energy calculations
The rapid spread of the coronavirus since its first appearance in 2019 has taken the world by
surprise, challenging the global economy, and putting pressure on healthcare systems …
surprise, challenging the global economy, and putting pressure on healthcare systems …
Computational identification of potential inhibitors targeting cdk1 in colorectal cancer
Introduction: Despite improved treatment options, colorectal cancer (CRC) remains a huge
public health concern with a significant impact on affected individuals. Cell cycle …
public health concern with a significant impact on affected individuals. Cell cycle …
Design, synthesis, molecular docking studies and biological evaluation of thiazole carboxamide derivatives as COX inhibitors
Background Nonsteroidal anti-inflammatory drugs (NSAIDs) have been the most commonly
used class of medications worldwide for the last three decades. Objectives This study aimed …
used class of medications worldwide for the last three decades. Objectives This study aimed …
Insight into antioxidant-like activity and computational exploration of identified bioactive compounds in Talinum triangulare (Jacq.) aqueous extract as potential …
Background Recent reports have highlighted the significance of plant bioactive components
in drug development targeting neurodegenerative disorders such as Alzheimer's disease …
in drug development targeting neurodegenerative disorders such as Alzheimer's disease …
[HTML][HTML] High-throughput screening and molecular dynamics simulation of natural product-like compounds against Alzheimer's disease through multitarget approach
Alzheimer's disease (AD) is a progressive neurological disorder that affects 50 million
people. Despite this, only two classes of medication have been approved by the FDA …
people. Despite this, only two classes of medication have been approved by the FDA …