Structural studies on ligand–DNA systems: A robust approach in drug design (original) (raw)

Docking Studies on DNA-Ligand Interactions: Building and Application of a Protocol To Identify the Binding Mode

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Designing DNA Binding Antitumor Antibiotics With Structure Determination: A Systems Approach

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Investigations of drug–DNA interactions using molecular docking, cyclic voltammetry and UV–Vis spectroscopy

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Molecular Docking Analysis of Used Drugs for the Treatment of Cancer

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Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2021

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A DNA Intercalation Methodology for an Efficient Prediction of Ligand Binding Pose and Energetics

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Bioinformatics (Oxford, England), 2017

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GEOMETRICAL AND CONFORMATIONAL STERIC AFFINITY INTERACTION STUDIES OF ANTICANCER DRUGS WITH HEXANUCLEOTIDE SEQUENCES OF DNA BY FLUORESCENCE AND ABSORPTION SPECTROPHOTOMETRY

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Quantum Mechanical Study of some Intercalating and Groove Binding Anticancer Drugs with AT and GC Base Pair of DNA Nucleobase

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Candidate drug molecule-DNA interaction and molecular modelling of candidate drug molecule

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Structure, Thermodynamics and Energetics of Drug-DNA Interactions: Computer Modeling and Experiment

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Molecular Docking based Analysis to Elucidate DNA- 1, 2- Phenylenediamine Schiff’s Base Derivative Interactions Promotes Chemotherapeutic Intervention

Anton Hermann

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Knowledge-Based Elastic Potentials for Docking Drugs or Proteins with Nucleic Acids

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Evaluation of Docking Machine Learning and Molecular Dynamics Methodologies for DNA-Ligand Systems

Tiago Alves de Oliveira

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A computational molecular docking study of camptothecin similars as inhibitors for topoisomerase 1

atidel boudjedir, Abdelmalek Khorief

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Combined pharmacophore-guided 3D-QSAR, molecular docking, and virtual screening on bis-benzimidazoles and ter-benzimidazoles as DNA–topoisomerase I poisons

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Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of New Drugs against Human Topoisomerase I Receptor

Tiziana Castrignanò

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Development of purely structure-based pharmacophores for the topoisomerase I-DNA-ligand binding pocket

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Journal of computer-aided molecular design, 2013

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Molecular Docking of Biologically Active Substances to Double Helical Nucleic Acids

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Applied Case Studies and Solutions in Molecular Docking-Based Drug Design

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DNA topoisomerase directed anti-cancerous alkaloids: ADMET based screening, molecular docking and dynamics simulation

Manika Awasthi

Biotechnology and Applied Biochemistry, 2015

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M olecular flexibility in ab initio drug docking to DNA: binding-site and binding-mode transitions in all-atom Monte Carlo simulations

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Docking and Molecular Dynamics Simulations of Pyrazolo[3,4-d]Pyrimidine-DNA Complexes

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Advanced Science Letters, 2014

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Three Dimensional Characters in Drug Receptor Interaction: Study on DNA Binding Affinity with Phenyl Acridine Derivatives

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Molecular modelling studies of binding of DACD derivatives into G-Quadruplex DNA: comparison of force field and quantum polarized ligand docking methods

Christine Cardin

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A Computational QSAR, Molecular Docking and In Vitro Cytotoxicity Study of Novel Thiouracil-Based Drugs with Anticancer Activity against Human-DNA Topoisomerase II

Doaa Khaled

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A theory of mode of action of azolylalkylquinolines as DNA binding agents using automated flexible ligand docking

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Journal of Molecular Graphics and Modelling, 2006

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Design and docking of novel series of hybrid xanthones as anti-cancer agent to target human DNA topoisomerase 2-alpha

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Design of new DNA-interactive agents by molecular docking and QSPR approach

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Rational design, synthesis, pharmacophore modeling, and docking studies for identification of novel potent DNA-PK inhibitors

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Bioorganic Chemistry, 2017

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MOLECULAR DOCKING: AN EXPLANATORY APPROACH IN STRUCTURE-BASED DRUG DESIGNING AND DISCOVERY Review Article

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International Journal of Pharmacy and Pharmaceutical Sciences, 2021

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Molecular Docking: An Explanatory Approach in Structure-Based Drug Designing and Discovery

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