Cargando…

Marine-Derived Compounds for CDK5 Inhibition in Cancer: Integrating Multi-Stage Virtual Screening, MM/GBSA Analysis and Molecular Dynamics Investigations

Cyclin-dependent kinase 5 (CDK5) plays a crucial role in various biological processes, including immune response, insulin secretion regulation, apoptosis, DNA (deoxyribonucleic acid) damage response, epithelial−mesenchymal transition (EMT), cell migration and invasion, angiogenesis, and myogenesis....

Descripción completa

Detalles Bibliográficos
Autores principales:	Shoaib, Tagyedeen H., Almogaddam, Mohammed A., Andijani, Yusra Saleh, Saib, Samaher Ahmad, Almaghrabi, Najwa Mahmoud, Elyas, Abdulaziz Fahad, Azzouni, Rahmah Yasin, Awad, Ehda Ahmad, Mohamed, Shaimaa G. A., Mohamed, Gamal A., Ibrahim, Sabrin R. M., Hussein, Hazem G. A., Osman, Wadah, Ashour, Ahmed, Sherif, Asmaa E., Alzain, Abdulrahim A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10608970/ https://www.ncbi.nlm.nih.gov/pubmed/37887415 http://dx.doi.org/10.3390/metabo13101090

Ejemplares similares

Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies
por: Shoaib, Tagyedeen H., et al.
Publicado: (2023)

Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics
por: Mohammed, Ahmed O., et al.
Publicado: (2022)

Modulation of NRF2/KEAP1-Mediated Oxidative Stress for Cancer Treatment by Natural Products Using Pharmacophore-Based Screening, Molecular Docking, and Molecular Dynamics Studies
por: Alzain, Abdulrahim A., et al.
Publicado: (2023)

Molecular Docking and Molecular Dynamics Studies Reveal the Anticancer Potential of Medicinal-Plant-Derived Lignans as MDM2-P53 Interaction Inhibitors
por: Shoaib, Tagyedeen H., et al.
Publicado: (2023)

Design of Novel Letrozole Analogues Targeting Aromatase for Breast Cancer: Molecular Docking, Molecular Dynamics, and Theoretical Studies on Gold Nanoparticles
por: Edris, Alaa, et al.
Publicado: (2023)

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
por: Genheden, Samuel, et al.
Publicado: (2015)

Design of Novel Phosphatidylinositol 3-Kinase Inhibitors for Non-Hodgkin’s Lymphoma: Molecular Docking, Molecular Dynamics, and Density Functional Theory Studies on Gold Nanoparticles
por: Ali, Abdalrahim M., et al.
Publicado: (2023)

Predicting mutations deleterious to function in beta-lactamase TEM1 using MM-GBSA
por: Negron, Christopher, et al.
Publicado: (2019)

Modeling Peptide Nucleic Acid Binding Enthalpies Using MM-GBSA
por: Goodman, Jack, et al.
Publicado: (2022)

Potential Therapeutic Target and Vaccines for SARS-CoV-2
por: Hussain, Mohamed A., et al.
Publicado: (2023)

Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics Simulation
por: Alzain, Abdulrahim A., et al.
Publicado: (2023)

Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase
por: Elfiky, Abdo A., et al.
Publicado: (2022)

Protease inhibition, in vitro antibacterial and IFD/MM-GBSA studies of ciprofloxacin-based acetanilides
por: Akhtar, Rabia, et al.
Publicado: (2023)

Unlocking the potential of approved drugs for the allosteric inhibition of tropomyosin-receptor kinase A using molecular docking and molecular dynamics studies
por: Mukhtar, Rua M., et al.
Publicado: (2023)

Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA
por: Mena-Ulecia, Karel, et al.
Publicado: (2015)

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin
por: Zhang, Xiaohua, et al.
Publicado: (2017)

Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein–RNA complexes
por: Chen, Fu, et al.
Publicado: (2018)

Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach
por: Bello, Martiniano
Publicado: (2020)

Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study
por: Sargolzaei, Mohsen
Publicado: (2021)

Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA
por: Bello, Martiniano, et al.
Publicado: (2020)

HawkDock: a web server to predict and analyze the protein–protein complex based on computational docking and MM/GBSA
por: Weng, Gaoqi, et al.
Publicado: (2019)

Comparative Genomic Analysis of Multi-Drug Resistant Pseudomonas aeruginosa Sequence Type 235 Isolated from Sudan
por: Hussain, Mohamed A., et al.
Publicado: (2023)

Molecular docking of substituted pteridinones and pyrimidines to the ATP-binding site of the N-terminal domain of RSK2 and associated MM/GBSA and molecular field datasets
por: Casalvieri, Kimberly A., et al.
Publicado: (2020)

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
por: Misini Ignjatović, Majda, et al.
Publicado: (2016)

Identification of novel TMPRSS2 inhibitors for COVID-19 using e-pharmacophore modelling, molecular docking, molecular dynamics and quantum mechanics studies
por: Alzain, Abdulrahim A., et al.
Publicado: (2021)

De Novo Design of Cathepsin B1 Inhibitors as Potential Anti-Schistosomal Agents Using Computational Studies
por: Alzain, Abdulrahim A, et al.
Publicado: (2022)

Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation
por: Chen, Jianzhong, et al.
Publicado: (2015)

MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4(Zn)
por: Taylor, Mackenzie, et al.
Publicado: (2023)

Study of the Affinity between the Protein Kinase PKA and Peptide Substrates Derived from Kemptide Using Molecular Dynamics Simulations and MM/GBSA
por: Mena-Ulecia, Karel, et al.
Publicado: (2014)

Identification of natural inhibitors against angiotensin I converting enzyme for cardiac safety using induced fit docking and MM-GBSA studies
por: Vijayakumar, Balakrishnan, et al.
Publicado: (2014)

Targeting SARS-CoV-2 main protease by teicoplanin: A mechanistic insight by docking, MM/GBSA and molecular dynamics simulation
por: Azam, Faizul, et al.
Publicado: (2021)

GBSA: a comprehensive software for analysing whole genome bisulfite sequencing data
por: Benoukraf, Touati, et al.
Publicado: (2013)

Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA
por: Crean, Rory M., et al.
Publicado: (2022)

Discovery of a Selective 6-Hydroxy-1, 4-Diazepan-2-one Containing Butyrylcholinesterase Inhibitor by Virtual Screening and MM-GBSA Rescoring
por: Zhou, You, et al.
Publicado: (2020)

Detection of Nonsynonymous Single Variants in Human HLA-DRB1 Exon 2 Associated with Renal Transplant Rejection
por: Hassan, Mohamed M., et al.
Publicado: (2023)

Discovery of novel TMPRSS2 inhibitors for COVID-19 using in silico fragment-based drug design, molecular docking, molecular dynamics, and quantum mechanics studies
por: Alzain, Abdulrahim A., et al.
Publicado: (2022)

Insight into the LFA-1/SARS-CoV-2 Orf7a Complex by Protein–Protein Docking, Molecular Dynamics, and MM-GBSA Calculations
por: Ongaro, Alberto, et al.
Publicado: (2021)

Investigation of nonsynonymous mutations in the spike protein of SARS-CoV-2 and its interaction with the ACE2 receptor by molecular docking and MM/GBSA approach
por: Aljindan, Reem Y., et al.
Publicado: (2021)

Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis
por: Basnet, Santosh, et al.
Publicado: (2023)

Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations
por: Wang, Lifei, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_u2vvrr82i24cq57fh8g5fc91hl