ArticleInternational journal of nanomedicine2015
Insight into molecular dynamics simulation of BRAF(V600E) and potent novel inhibitors for malignant melanoma.
Article in International journal of nanomedicine, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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13 citing papers in PubMed.
- Design, Virtual Screening, Molecular Docking, ADME and Cytotoxicity Studies of 1,3,5-Triazine Containing Heterocyclic Scaffolds as Selective BRAF Monomeric, Homo and Heterodimeric Inhibitors.Combinatorial chemistry & high throughput screening · 2025Article
- Structure-Based De Novo Design for the Discovery of Miniprotein Inhibitors Targeting Oncogenic Mutant BRAF.International journal of molecular sciences · 2024Article
- Unraveling the prevalence of various signalling pathways in non-small-cell lung cancer: a review.Molecular and cellular biochemistry · 2023Review
- Review
- Gaussian field-based 3D-QSAR and molecular simulation studies to design potent pyrimidine-sulfonamide hybrids as selective BRAFRSC advances · 2022Article
- Advances in anti-BRAF therapies for lung cancer.Investigational new drugs · 2021Review
- Computational Approaches in Theranostics: Mining and Predicting Cancer Data.Pharmaceutics · 2019Review
- Mathematical modeling and computational prediction of cancer drug resistance.Briefings in bioinformatics · 2018Review
- MicroRNA-9-5p functions as a tumor suppressor in papillary thyroid cancer via targeting BRAF.Oncology letters · 2018Article
- mutLBSgeneDB: mutated ligand binding site gene DataBase.Nucleic acids research · 2017Article
- Iron depletion strategy for targeted cancer therapy: utilizing the dual roles of neutrophil gelatinase-associated lipocalin protein.Journal of molecular modeling · 2016Article
- Small molecules against B-RAF (BRAF) Val600Glu (V600E) single mutation.International journal of nanomedicine · 2015Article
- "Is it time for personalised medicine for Ameloblastoma?": A hypothesis.Journal of oral and maxillofacial pathology : JOMFPArticle
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2 authors.
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Abstract
BRAF inhibitors have changed the standard therapeutic protocol for advanced or metastatic melanoma which harbored notorious BRAF(V600E) single mutation. However, drug resistance to BRAF inhibitors happens just like other cancer treatment. In this study, we constructed the ideal BRAF(V600E)-modeled structure through homology modeling and introduced the method of structure-based docking or virtual screening from the large compound database. Through certain methods of molecular dynamics simulation, we realized that BRAF(V600E) had quite prominent difference of molecular character or structural variation from the wild-type BRAF protein. It might confer the metamorphic character of advanced melanoma for the patients who harbored BRAF(V600E) mutation. By the methods of ligand-based quantitative structure-activity relationship and molecular dynamics simulation, we further recommend that aknadicine and 16beta-hydroxy-19s-vindolinine N-oxide from the traditional Chinese medicine are potent novel inhibitors for the management of malignant melanoma in the future.
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