Computational Characterization of Small Molecules Binding to the Human XPF Active Site and Virtual Screening to Identify Potential New DNA Repair Inhibitors Targeting the ERCC1-XPF Endonuclease.

scientific article published on 30 April 2018

Computational Characterization of Small Molecules Binding to the Human XPF Active Site and Virtual Screening to Identify Potential New DNA Repair Inhibitors Targeting the ERCC1-XPF Endonuclease. is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.3390/IJMS19051328
P932PMC publication ID5983712
P698PubMed publication ID29710850

P50authorJack TuszyńskiQ16854345
Francesco GentileQ61128417
Khaled BarakatQ64767247
P2093author name stringJack A Tuszynski
Francesco Gentile
Khaled H Barakat
P2860cites workCrystal structures of the structure-selective nuclease Mus81-Eme1 bound to flap DNA substratesQ24294687
The Protein Data BankQ24515306
Amino acid substitution matrices from protein blocksQ24563220
DNA repair endonuclease ERCC1-XPF as a novel therapeutic target to overcome chemoresistance in cancer therapyQ27022940
X-ray and biochemical anatomy of an archaeal XPF/Rad1/Mus81 family nuclease: similarity between its endonuclease domain and restriction enzymesQ27640902
VMD: visual molecular dynamicsQ27860554
The active site of the DNA repair endonuclease XPF-ERCC1 forms a highly conserved nuclease motifQ28214697
New design of nucleotide excision repair (NER) inhibitors for combination cancer therapy.Q53216317
N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF.Q53558671
Systematic Parameterization of Monovalent Ions Employing the Nonbonded ModelQ57675434
Performance evaluation of amino acid substitution matricesQ72589783
Defective repair of cisplatin-induced DNA damage caused by reduced XPA protein in testicular germ cell tumoursQ74599371
The generalized Born/volume integral implicit solvent model: estimation of the free energy of hydration using London dispersion instead of atomic surface areaQ80790558
Exhaustive matching of the entire protein sequence databaseQ28263532
Virtual screening and biological evaluation of inhibitors targeting the XPA-ERCC1 interactionQ28484387
ZINC 15--Ligand Discovery for EveryoneQ28607096
UniProt: a hub for protein informationQ29547457
DNA repair pathways as targets for cancer therapyQ29615572
Making and breaking nucleic acids: two-Mg2+-ion catalysis and substrate specificityQ29615987
Comparison of methods for searching protein sequence databases.Q30444045
Property distribution of drug-related chemical databases.Q30855791
Relaxed complex scheme suggests novel inhibitors for the lyase activity of DNA polymerase beta.Q30993534
DNA repair mechanisms in dividing and non-dividing cellsQ34727858
Association between ERCC1 and XPA expression and polymorphisms and the response to cisplatin in testicular germ cell tumours.Q34786179
Clustering Molecular Dynamics Trajectories: 1. Characterizing the Performance of Different Clustering AlgorithmsQ35860788
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized BornQ35948015
Variability in docking success rates due to dataset preparationQ36095634
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB.Q36766916
An improved relaxed complex scheme for receptor flexibility in computer-aided drug designQ36838120
Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit SolventQ37058615
Structural and functional relationships of the XPF/MUS81 family of proteinsQ37179480
DNA repair in mammalian cells : Nucleotide excision repair: variations on versatilityQ37372526
Efficient detection of three-dimensional structural motifs in biological macromolecules by computer vision techniquesQ37629153
Identification of small molecule inhibitors of ERCC1-XPF that inhibit DNA repair and potentiate cisplatin efficacy in cancer cells.Q37688903
DNA repair inhibitors: the next major step to improve cancer therapyQ38026149
The role of DNA repair pathways in cisplatin resistant lung cancerQ38280128
Modelling DNA Repair Pathways: Recent Advances and Future DirectionsQ38812023
Catechols and 3-hydroxypyridones as inhibitors of the DNA repair complex ERCC1-XPF.Q38839750
Inhibition of the ERCC1-XPF structure-specific endonuclease to overcome cancer chemoresistanceQ38877397
Small molecule inhibitors of ERCC1-XPF protein-protein interaction synergize alkylating agents in cancer cellsQ39167525
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh EwaldQ40291611
Structure of an XPF endonuclease with and without DNA suggests a model for substrate recognition.Q41376744
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P433issue5
P407language of work or nameEnglishQ1860
P921main subjectcomputational biologyQ177005
virtual screeningQ4112105
P577publication date2018-04-30
P1433published inInternational Journal of Molecular SciencesQ3153277
P1476titleComputational Characterization of Small Molecules Binding to the Human XPF Active Site and Virtual Screening to Identify Potential New DNA Repair Inhibitors Targeting the ERCC1-XPF Endonuclease
P478volume19

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cites work (P2860)
Q90642740Cisplatin Resistance in Osteosarcoma: In vitro Validation of Candidate DNA Repair-Related Therapeutic Targets and Drugs for Tailored Treatments
Q64055258Clinical implications of a novel prognostic factor AIFM3 in breast cancer patients
Q60916341Function and Interactions of ERCC1-XPF in DNA Damage Response
Q57812384Homology Model and Docking-Based Virtual Screening for Ligands of Human Dyskerin as New Inhibitors of Telomerase for Cancer Treatment

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