☆ 4.4 Article

Unveiling the multitargeted repurposing potential of taxifolin (dihydroquercetin) in cervical cancer: an extensive MM\GBSA-based screening, and MD simulation study

MEDICAL ONCOLOGY (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Biochemistry & Molecular Biology

Predictive modeling and therapeutic repurposing of natural compounds against the receptor-binding domain of SARS-CoV-2

Manoj Kumar Yadav et al.

Summary: This study presents a comprehensive pipeline-based approach to identify active compounds against SARS-CoV-2. Through modeling, molecular docking, and dynamics simulation, the researchers identified three potential drugs for further in vivo testing.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

添加到收藏夹

Article Biochemistry & Molecular Biology

Reporting dinaciclib and theodrenaline as a multitargeted inhibitor against SARS-CoV-2: an in-silico study

Shaban Ahmad et al.

Summary: This study identifies dianicilib and theodrenaline as potential drugs against multiple drug targets of SARS-CoV-2 through molecular docking and simulation studies. These drugs show reliable binding to multiple targets and have the potential to disrupt the activity of the virus in different variants.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

添加到收藏夹

Article Biochemistry & Molecular Biology

In-silico analysis reveals Auinic acid as a multitargeted inhibitor against cervical cancer

Shaban Ahmad et al.

Summary: This study conducted a comprehensive analysis of cervical cancer-related genes and identified six key genes. Through docking and screening, Quinic acid was found to be a multitargeted compound.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

添加到收藏夹

Article Biochemistry & Molecular Biology

Unveiling the multitargeted potential of N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine (NSL-CG) against SARS CoV-2: a virtual screening and molecular dynamics simulation study

Youssef Saeed Alghamdi et al.

Summary: The coronaviridae family has caused significant destruction worldwide, including the global pandemic caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). A drug called NSL-CG has been identified, which can target two major proteins of SARS-CoV-2. Molecular simulations have provided evidence of the drug's effectiveness. However, further experimental validation is required before human use.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

添加到收藏夹

Article Biochemistry & Molecular Biology

Structure-based virtual screening, molecular docking, molecular dynamics simulation, and metabolic reactivity studies of quinazoline derivatives for their anti-EGFR activity against tumor angiogenesis

Salman Akhtar et al.

CURRENT MEDICINAL CHEMISTRY (2023)

添加到收藏夹

Article Chemistry, Multidisciplinary

Comprehensive Computational Studies of Naturally Occurring Kuguacins as Antidiabetic Agents by Targeting Visfatin

Samson O. O. Famuyiwa et al.

Summary: This study examines the visfatin activating potentials of kuguacins using molecular docking, density functional theory, molecular dynamics simulation, ADMET, and drug-likeness methods. The top-ranked kuguacins, including kuguacin I, kuguacin F, kuguacin R, and kuguacin M, are identified as suitable visfatin activators with stable properties. These findings suggest that kuguacins could be potential candidates for managing diabetes mellitus.

CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY (2023)

添加到收藏夹

Article Pharmacology & Pharmacy

Targeted drug delivery in cervical cancer: Current perspectives

Supriti Ghosh et al.

Summary: Cervical cancer is a prevalent cancer among women worldwide, but it can be preventable. Nanotechnology has provided a solution for targeted drug delivery due to the limitations of conventional chemotherapeutics. This review summarizes various drug delivery approaches and nanocarriers, their advantages, limitations, and potential applications.

EUROPEAN JOURNAL OF PHARMACOLOGY (2022)

添加到收藏夹

Article Biochemistry & Molecular Biology

In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2

Norah A. Alturki et al.

Summary: In the past few years, the world has been dealing with the severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2), and researchers have been actively searching for vaccines and drugs to combat the virus. In this study, two potential inhibitors were identified through screening a library of experimental drugs. These drugs showed stability and promising properties during molecular dynamics simulation.

MOLECULES (2022)

添加到收藏夹

Article Chemistry, Medicinal

Multitargeted Molecular Dynamic Understanding of Butoxypheser Against SARS-CoV-2: An in Silico Study

Shaban Ahmad et al.

Summary: This study identifies a compound named Butoxypheser as a multi-target inhibitor against SARS-CoV-2 through screening multiple target proteins. The compound exhibits excellent activity and stable interaction patterns as demonstrated through theoretical analysis. However, further experimental validation is required for this research.

NATURAL PRODUCT COMMUNICATIONS (2022)

添加到收藏夹

Article Biochemistry & Molecular Biology

Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis

Ritu Karwasra et al.

Summary: This study aimed to predict the targeting efficiency of punicalagin nanoparticles to macrophages, specifically bone marrow macrophages, through in silico analysis. The results showed a strong binding interaction between Punicalagin nanoparticles and macrophages. This computational study suggests that the nanocarrier could be a potential therapeutic molecule for regulating drug-induced neutropenia, although experimental validation is needed.

MOLECULES (2022)

添加到收藏夹

Article Chemistry, Medicinal

In silico Analysis of ACE2 Receptor to Find Potential Herbal Drugs in COVID-19 Associated Neurological Dysfunctions

Juan Hou et al.

Summary: COVID-19 can cause various neurological problems in patients, including brain dysfunction and psychological issues. Researchers have found a range of symptoms associated with COVID-19, such as headaches, depression, and encephalitis. This study aims to explore the neurological manifestations of COVID-19 and identify potential herbal treatments using genetic networking approaches.

NATURAL PRODUCT COMMUNICATIONS (2022)

添加到收藏夹

Article Mathematical & Computational Biology

Molecular dynamics simulation and docking analysis of NF-κB protein binding with sulindac acid

Shaban Ahmad et al.

Summary: This article presents the Molecular Dynamics Simulation and docking analysis of NF-κB target with sulindac sodium in combating COVID-19, highlighting the potential application in drug repurposing.

BIOINFORMATION (2022)

添加到收藏夹

Article Medicine, General & Internal

Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study

Ahmad Alzamami et al.

Summary: In this study, two drugs (Hemi-Babim and Fenoterol) were identified from the Drug Bank library that can potentially work against SARS-CoV-2. Molecular dynamics simulation studies provided evidence that these drugs can inhibit the main drug targets of the virus. Hemi-Babim and Fenoterol are repurposable drugs that have already been widely used by the public for asthma-related problems.

MEDICINA-LITHUANIA (2022)

添加到收藏夹

Article Cell Biology

Novel Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV2) and Other Coronaviruses: A Genome-wide Comparative Annotation and Analysis

Mohammed Tarique et al.

Summary: This study extensively analyzes the whole genomes of different coronaviruses infecting humans and animals in different geographical locations, aiming to identify the similarity and mutational adaptations of these viruses to SARS-CoV2 and provide insights for specific target-based drug designing. The analysis reveals genetic conserveness within SARS-CoV2 and a few other coronaviruses, with minimal mutational chances and significant differences from other species.

MOLECULAR AND CELLULAR BIOCHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Physical

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Chao Lu et al.

Summary: The development and validation of the OPLS4 force field, which builds upon previous work with OPLS3e, improved model accuracy on challenging regimes of drug-like chemical space. A novel parametrization strategy for charged species was introduced, leading to improved accuracy on benchmarks assessing small-molecule solvation and protein-ligand binding.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Probing the effect of a plus 1bp frameshift mutation in protein-DNA interface of domestication gene, NAMB1, in wheat

Tanushri Kaul et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020)

添加到收藏夹

Article Biochemistry & Molecular Biology

Cryo-EM Reveals Integrin-Mediated TGF-β Activation without Release from Latent TGF-β

Melody G. Campbell et al.

CELL (2020)

添加到收藏夹

Article Multidisciplinary Sciences

Structural basis of STING binding with and phosphorylation by TBK1

Conggang Zhang et al.

NATURE (2019)

添加到收藏夹

Article Multidisciplinary Sciences

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

Antoine Daina et al.

SCIENTIFIC REPORTS (2017)

添加到收藏夹

Review Nanoscience & Nanotechnology

Possible role of nanocarriers in drug delivery against cervical cancer

Swati Gupta et al.

NANO REVIEWS & EXPERIMENTS (2017)

添加到收藏夹

Review Pharmacology & Pharmacy

Drug Delivery Approaches for the Treatment of Cervical Cancer

Farideh Ordikhani et al.

PHARMACEUTICS (2016)

添加到收藏夹

Article Biochemistry & Molecular Biology

Crystal Structure of the Human Pol α B Subunit in Complex with the C-terminal Domain of the Catalytic Subunit

Yoshiaki Suwa et al.

JOURNAL OF BIOLOGICAL CHEMISTRY (2015)

添加到收藏夹

Review Virology

Nanotechnology in the management of cervical cancer

Jiezhong Chen et al.

REVIEWS IN MEDICAL VIROLOGY (2015)

添加到收藏夹

Article Biochemistry & Molecular Biology

Novel Binding of the Mitotic Regulator TPX2 (Target Protein for Xenopus Kinesin-like Protein 2) to Importin-α

Astrid Giesecke et al.

JOURNAL OF BIOLOGICAL CHEMISTRY (2010)

添加到收藏夹

Article Biochemistry & Molecular Biology

Physical Interactions between Mcm10, DNA, and DNA Polymerase α

Eric M. y Warren et al.

JOURNAL OF BIOLOGICAL CHEMISTRY (2009)

添加到收藏夹

Article Biochemistry & Molecular Biology

Insights into Mad2 regulation in the spindle checkpoint revealed by the crystal structure of the symmetric Mad2 dimer

Maojun Yang et al.

PLOS BIOLOGY (2008)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.