Molecular Modeling Study of c-KIT/PDGFRα Dual Inhibitors for the Treatment of Gastrointestinal Stromal Tumors

Molecular Modeling Study of c-KIT/PDGFRα Dual Inhibitors for the Treatment of Gastrointestinal Stromal Tumors

Gastrointestinal stromal tumors (GISTs) are the most common Mesenchymal Neoplasm of the gastrointestinal tract. The tumorigenesis of GISTs has been associated with the gain-of-function mutation and abnormal activation of the stem cell factor receptor (c-KIT) and platelet-derived growth factor recept...

Full description

Bibliographic Details
Main Authors:	Seketoulie Keretsu, Suparna Ghosh, Seung Joo Cho
Format:	Article
Language:	English
Published:	MDPI AG 2020-11-01
Series:	International Journal of Molecular Sciences
Subjects:	c-KIT PDGFRα molecular dynamics simulation free energy calculation CoMFA CoMSIA
Online Access:	https://www.mdpi.com/1422-0067/21/21/8232

Similar Items

Computational Analysis of Artimisinin Derivatives on the Antitumor Activities
by: Hui Liu, et al.
Published: (2017-11-01)

Elucidating Drug-Enzyme Interactions and Their Structural Basis for Improving the Affinity and Potency of Isoniazid and Its Derivatives Based on Computer Modeling Approaches
by: Auradee Punkvang, et al.
Published: (2010-04-01)

Molecular description of pyrimidine-based inhibitors with activity against FAK combining 3D-QSAR analysis, molecular docking and molecular dynamics
by: Fangfang Wang, et al.
Published: (2021-06-01)

3D QSAR and HQSAR analysis of protein kinase B (PKB/Akt) inhibitors using various alignment methods
by: Vivek K. Vyas, et al.
Published: (2017-05-01)

Computational integration for antifungal 1,2,4-triazole inhibitors design: QSAR, molecular docking, molecular dynamics simulations, ADME/Tox, and retrosynthesis studies
by: Soukaina Bouamrane, et al.
Published: (2024-06-01)

Generation of Non-Nucleotide CD73 Inhibitors Using a Molecular Docking and 3D-QSAR Approach
by: Swapnil P. Bhujbal, et al.
Published: (2021-11-01)

Structural Insights on Hyp-Gly-Containing Peptides as Antiplatelet Compounds through Topomer CoMFA and CoMSIA Analysis
by: Yijie Yang, et al.
Published: (2023-02-01)

Studies on the antibacterial activities and molecular mechanism of GyrB inhibitors by 3D-QSAR, molecular docking and molecular dynamics simulation
by: Fangfang Wang, et al.
Published: (2022-06-01)

Identification of the Structural Features of Guanine Derivatives as MGMT Inhibitors Using 3D-QSAR Modeling Combined with Molecular Docking
by: Guohui Sun, et al.
Published: (2016-06-01)

Studies on molecular mechanism between SHP2 and pyridine derivatives by 3D-QSAR, molecular docking and MD simulations
by: Fangfang Wang, et al.
Published: (2021-11-01)

Docking-Based 3D-QSAR Studies for 1,3,4-oxadiazol-2-one Derivatives as FAAH Inhibitors
by: Agata Zięba, et al.
Published: (2021-06-01)

In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors
by: Fang Luo, et al.
Published: (2011-11-01)

Benzimidazole-based derivatives as privileged scaffold developed for the treatment of the RSV infection: a computational study exploring the potency and cytotoxicity profiles
by: Elena Cichero, et al.
Published: (2017-01-01)

Structure-Activity Relationship Studies Based on 3D-QSAR CoMFA/CoMSIA for Thieno-Pyrimidine Derivatives as Triple Negative Breast Cancer Inhibitors
by: Jin-Hee Kim, et al.
Published: (2022-11-01)

Quantitative Studies on Structure-DPPH• Scavenging Activity Relationships of Food Phenolic Acids
by: Jie Pang, et al.
Published: (2012-11-01)

Exhaustive CoMFA and CoMSIA analyses around different chemical entities: a ligand-based study exploring the affinity and selectivity profiles of 5-HT1A ligands
by: Sara Guariento, et al.
Published: (2017-01-01)

Investigations of Structural Requirements for BRD4 Inhibitors through Ligand- and Structure-Based 3D QSAR Approaches
by: Adeena Tahir, et al.
Published: (2018-06-01)

Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) Studies on α1A-Adrenergic Receptor Antagonists Based on Pharmacophore Molecular Alignment
by: Mu Yuan, et al.
Published: (2011-10-01)

Novel <i>N</i>-Arylsulfonylindoles Targeted as Ligands of the 5-HT<sub>6</sub> Receptor. Insights on the Influence of C-5 Substitution on Ligand Affinity
by: Loreto Arrieta-Rodríguez, et al.
Published: (2021-06-01)

CoMFA, CoMSIA and Eigenvalue Analysis on Dibenzodioxepinone and Dibenzodioxocinone Derivatives as Cholesteryl Ester Transfer Protein Inhibitors
by: Mao-sheng Cheng, et al.
Published: (2008-08-01)

Theoretical Exploring Selective-Binding Mechanisms of JAK3 by 3D-QSAR, Molecular Dynamics Simulation and Free Energy Calculation
by: Jingyu Zhu, et al.
Published: (2020-05-01)

3D-QSAR studies on CCR2B receptor antagonists: Insight into the structural requirements of (R)-3-aminopyrrolidine series of molecules based on CoMFA/CoMSIA models
by: Swetha Gade, et al.
Published: (2012-01-01)

3D-QSAR and molecular docking analysis of (4-piperidinyl)-piperazines as acetyl-CoA carboxylases inhibitors
by: Udghosh Singh, et al.
Published: (2017-02-01)

3D-QSAR and Molecular Docking Studies on Derivatives of MK-0457, GSK1070916 and SNS-314 as Inhibitors against Aurora B Kinase
by: Chunzhi Ai, et al.
Published: (2010-11-01)

Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor
by: Qiang Sun, et al.
Published: (2010-12-01)

Structure-Activity Relationships Based on 3D-QSAR CoMFA/CoMSIA and Design of Aryloxypropanol-Amine Agonists with Selectivity for the Human β3-Adrenergic Receptor and Anti-Obesity and Anti-Diabetic Profiles
by: Marcos Lorca, et al.
Published: (2018-05-01)

Molecular Modeling Studies of <i>N</i>-phenylpyrimidine-4-amine Derivatives for Inhibiting FMS-like Tyrosine Kinase-3
by: Suparna Ghosh, et al.
Published: (2021-11-01)

QSAR-3D/CoMFA em compostos imídicos com atividade antinociceptiva
by: Maria Elena Walter, et al.
Published: (2013-01-01)

QSAR–CoMSIA applied to antipsychotic drugs with their dopamine D2 and serotonine 5HT2A membrane receptors
by: SPERANTA AVRAM, et al.
Published: (2011-02-01)

Imatinib Ameliorated Retinal Neovascularization by Suppressing PDGFR-α and PDGFR-β
by: Lingli Zhou, et al.
Published: (2018-07-01)

Synthesis, Antifungal Activity and Structure-Activity Relationships of Novel 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic Acid Amides
by: Shijie Du, et al.
Published: (2015-05-01)

Design of benzimidazoles, benzoxazoles, benzothiazoles and thiazolopyridines as leukotriene A4 hydrolase inhibitors through 3D-QSAR, docking and molecular dynamics
by: Lorca Marcos, et al.
Published: (2023-01-01)

3D-QSAR and molecular docking studies of aminothiazole derivatives as Lim kinase 1 inhibitors
by: Hou Jing-Xuan, et al.
Published: (2022-01-01)

High Throughput Screening and QSAR-3D/CoMFA: Useful Tools to Design Predictive Models of Substrate Specificity for BiocatalystsÃ¢Â€
by: J. V. Sinisterra, et al.
Published: (2004-07-01)

3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking
by: Hongrui Song, et al.
Published: (2011-08-01)

Design of new dipeptide inhibitors against SARS-CoV 3CLpro: 3D-QSAR, molecular docking, MD simulation, ADMET studies and retrosynthesis strategy
by: Esslali Soukaina, et al.
Published: (2024-02-01)

Combined computational approaches for developing new anti-Alzheimer drug candidates: 3D-QSAR, molecular docking and molecular dynamics studies of liquiritigenin derivatives
by: Hassan Nour, et al.
Published: (2022-12-01)

2D-QSAR and 3D-QSAR/CoMSIA Studies on a Series of (R)-2-((2-(1H-Indol-2-yl)ethyl)amino)-1-Phenylethan-1-ol with Human β3-Adrenergic Activity
by: Gastón Apablaza, et al.
Published: (2017-03-01)

Computer-Aided and AILDE Approaches to Design Novel 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors
by: Juan Shi, et al.
Published: (2022-07-01)

CoMFA and docking study of 2,N6-disubstituted 1,2-dihydro-1,3,5-triazine-4,6-diamines as novel PfDHFR enzyme inhibitors for antimalarial activity
by: Pritam N. Dube, et al.
Published: (2014-06-01)