Cargando…

Combined 3D-QSAR, molecular docking and dynamics simulations studies to model and design TTK inhibitors

Tyrosine threonine kinase (TTK) is the key component of the spindle assembly checkpoint (SAC) that ensures correct attachment of chromosomes to the mitotic spindle and thereby their precise segregation into daughter cells by phosphorylating specific substrate proteins. The overexpression of TTK has...

Descripción completa

Detalles Bibliográficos
Autores principales:	Ashraf, Noureen, Asari, Asnuzilawati, Yousaf, Numan, Ahmad, Matloob, Ahmed, Mahmood, Faisal, Amir, Saleem, Muhammad, Muddassar, Muhammad
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9666879/ https://www.ncbi.nlm.nih.gov/pubmed/36405310 http://dx.doi.org/10.3389/fchem.2022.1003816

Ejemplares similares

Investigation of antioxidant and antibacterial effects of citrus fruits peels extracts using different extracting agents: Phytochemical analysis with in silico studies
por: Saleem, Muhammad, et al.
Publicado: (2023)

Curcumin nanoparticles: physicochemical fabrication, characterization, antioxidant, enzyme inhibition, molecular docking and simulation studies
por: Kanwal, Qudsia, et al.
Publicado: (2023)

New Acetamide-Sulfonamide-Containing Scaffolds: Antiurease Activity Screening, Structure-Activity Relationship, Kinetics Mechanism, Molecular Docking, and MD Simulation Studies
por: Ahmad, Saghir, et al.
Publicado: (2023)

Antiurease screening of alkyl chain-linked thiourea derivatives: in vitro biological activities, molecular docking, and dynamic simulations studies
por: Yaqoob, Sana, et al.
Publicado: (2022)

Identification of human phosphoglycerate mutase 1 (PGAM1) inhibitors using hybrid virtual screening approaches
por: Yousaf, Numan, et al.
Publicado: (2023)

Exploring the potential of propanamide-sulfonamide based drug conjugates as dual inhibitors of urease and cyclooxygenase-2: biological and their in silico studies
por: Ahmad, Saghir, et al.
Publicado: (2023)

Synthesis, anti-amoebic activity and molecular docking simulation of eugenol derivatives against Acanthamoeba sp.
por: Zamli, Khairunisa Mohd, et al.
Publicado: (2023)

The data on molecular docking of cinnamic acid amide on dengue viral target NS2B/NS3
por: Yusoff, Nadia Mohamed, et al.
Publicado: (2022)

Folic acid-sulfonamide conjugates as antibacterial agents: design, synthesis and molecular docking studies
por: Shahzad, Shabnam, et al.
Publicado: (2020)

Investigations of Structural Requirements for BRD4 Inhibitors through Ligand- and Structure-Based 3D QSAR Approaches
por: Tahir, Adeena, et al.
Publicado: (2018)

Modified matrix solid phase dispersion-HPLC method for determination of pesticide residue in vegetables and their impact on human health: A risk assessment
por: Mujahid, Majida, et al.
Publicado: (2022)

Design of Novel IRAK4 Inhibitors Using Molecular Docking, Dynamics Simulation and 3D-QSAR Studies
por: Bhujbal, Swapnil P., et al.
Publicado: (2022)

3D-QSAR, Molecular Docking, and MD Simulations of Anthraquinone Derivatives as PGAM1 Inhibitors
por: Wang, Yuwei, et al.
Publicado: (2021)

Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches
por: Cabrera, Nicolás, et al.
Publicado: (2022)

Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism
por: Mahmood, Uzma, et al.
Publicado: (2012)

Synthesis, Biological Evaluation, 2D-QSAR, and Molecular Simulation Studies of Dihydropyrimidinone Derivatives as Alkaline Phosphatase Inhibitors
por: Altaf, Reem, et al.
Publicado: (2022)

Molecular basis underlying resistance to Mps1/TTK inhibitors
por: Koch, A, et al.
Publicado: (2016)

A combined 3D-QSAR and docking studies for the In-silico prediction of HIV-protease inhibitors
por: Ul-Haq, Zaheer, et al.
Publicado: (2013)

3D-QSAR, Molecular Docking and Molecular Dynamics Simulation of Pseudomonas aeruginosa LpxC Inhibitors
por: Zuo, Ke, et al.
Publicado: (2017)

QSAR analysis and molecular docking simulation of norepinephrine transporter (NET) inhibitors as anti-psychotic therapeutic agents
por: Olasupo, Sabitu Babatunde, et al.
Publicado: (2019)

Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity
por: Flores-Sumoza, Máryury, et al.
Publicado: (2018)

Pharmacophore model, docking, QSAR, and molecular dynamics simulation studies of substituted cyclic imides and herbal medicines as COX-2 inhibitors
por: Moussa, Nathalie, et al.
Publicado: (2021)

Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitors
por: Langdon, Sarah R., et al.
Publicado: (2013)

CFI-402257, a TTK inhibitor, effectively suppresses hepatocellular carcinoma
por: Chan, Cerise Yuen-Ki, et al.
Publicado: (2022)

QSAR, Docking, and Molecular Dynamics Simulation Studies of Sigmacidins as Antimicrobials against Streptococci
por: Ye, Jiqing, et al.
Publicado: (2022)

Receptor Guided 3D-QSAR: A Useful Approach for Designing of IGF-1R Inhibitors
por: Muddassar, M., et al.
Publicado: (2008)

In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions
por: Abdullahi, Mustapha, et al.
Publicado: (2022)

Identification of Cyclic Sulfonamides with an N-Arylacetamide Group as α-Glucosidase and α-Amylase Inhibitors: Biological Evaluation and Molecular Modeling
por: Saddique, Furqan Ahmad, et al.
Publicado: (2022)

QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease
por: Song, Fucheng, et al.
Publicado: (2023)

Rational design of multi epitope-based subunit vaccine by exploring MERS-COV proteome: Reverse vaccinology and molecular docking approach
por: Ashfaq, Usman Ali, et al.
Publicado: (2021)

3D-QSAR and docking studies of flavonoids as potent Escherichia coli inhibitors
por: Fang, Yajing, et al.
Publicado: (2016)

Cytotoxic Evaluation, Molecular Docking, and 2D-QSAR Studies of Dihydropyrimidinone Derivatives as Potential Anticancer Agents
por: Altaf, Reem, et al.
Publicado: (2022)

Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches
por: Irfan, Ahmad, et al.
Publicado: (2021)

Identification of RdRp inhibitors against SARS-CoV-2 through E-pharmacophore-based virtual screening, molecular docking and MD simulations approaches
por: Rehman, Hafiz Muzzammel, et al.
Publicado: (2023)

Design of Potent Inhibitors Targeting the Main Protease of SARS-CoV-2 Using QSAR Modeling, Molecular Docking, and Molecular Dynamics Simulations
por: Oubahmane, Mehdi, et al.
Publicado: (2023)

Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations
por: Baassi, Mouna, et al.
Publicado: (2023)

Combined Pharmacophore Modeling, Docking, and 3D-QSAR Studies of PLK1 Inhibitors
por: Lu, Shuai, et al.
Publicado: (2011)

QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach
por: Rosell-Hidalgo, Alicia, et al.
Publicado: (2020)

Synthesis, characterized, QSAR studies and molecular docking of some phosphonates as COVID-19 inhibitors
por: Gholivand, Khodayar, et al.
Publicado: (2022)

What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
por: Paneth, Agata, et al.
Publicado: (2017)

Cannot write session to /tmp/vufind_sessions/sess_ujabvq01s6aa4mn5jchpa94pc1