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Molecular Docking of Intercalators and Groove-Binders to Nucleic Acids Using Autodock and Surflex

https://doi.org/10.1021/ci800063v
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Flexible ligand docking: A multistep strategy approach
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A semiempirical free energy force field with charge‐based desolvation
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Assessment of programs for ligand binding affinity prediction
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DNA minor groove binders as potential antitumor and antimicrobial agents
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Automatic identification and representation of protein binding sites for molecular docking
inferredcites →https://doi.org/10.1002/prot.10115openalex-snapshot
Principles of docking: An overview of search algorithms and a guide to scoring functions
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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
inferredcites →https://doi.org/10.1002/prot.21183openalex-snapshot
Critical assessment of the automated AutoDock as a new docking tool for virtual screening
inferredcites →https://doi.org/10.1007/bf00124018openalex-snapshot
Finding potential DNA-binding compounds by using molecular shape
inferredcites →https://doi.org/10.1007/s10822-007-9114-2openalex-snapshot
Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search
inferredcites →https://doi.org/10.1016/j.abb.2006.03.027openalex-snapshot
A thermodynamic signature for drug–DNA binding mode
inferredcites →https://doi.org/10.1016/j.cbi.2006.12.006openalex-snapshot
Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach
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Sequence-Selective DNA Recognition: Natural Products and Nature’s Lessons
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Non-covalent ligand/DNA interactions: Minor groove binding agents
inferredcites →https://doi.org/10.1016/j.tips.2004.10.011openalex-snapshot
The advantages and limitations of protein crystal structures
inferredcites →https://doi.org/10.1016/s0163-7258(99)00021-2openalex-snapshot
Synthetic DNA minor groove-binding drugs☆☆Editor's Note: Figures 1–99 appear throughout text. Structures 1–271 appear together at the end of this article, although Structures 25, 111–147, 162–181, 182–188, and 241–255 also appear within Tables 1–5.
inferredcites →https://doi.org/10.1016/s0163-7258(99)00068-6openalex-snapshot
G-quadruplexes as targets for drug design
inferredcites →https://doi.org/10.1016/s0165-6147(00)01457-7openalex-snapshot
G-quadruplex DNA: a potential target for anti-cancer drug design
inferredcites →https://doi.org/10.1021/bi047983nopenalex-snapshot
Molecular Determinants for DNA Minor Groove Recognition: Design of a Bis-Guanidinium Derivative of Ethidium That Is Highly Selective for AT-Rich DNA Sequences
inferredcites →https://doi.org/10.1021/bi970756jopenalex-snapshot
Structure-Based Discovery of Ligands Targeted to the RNA Double Helix
inferredcites →https://doi.org/10.1021/bi992070sopenalex-snapshot
Sequence and Structural Selectivity of Nucleic Acid Binding Ligands
inferredcites →https://doi.org/10.1021/ci6004993openalex-snapshot
Supervised Consensus Scoring for Docking and Virtual Screening
inferredcites →https://doi.org/10.1021/ci600500vopenalex-snapshot
DNA Minor Groove Pharmacophores Describing Sequence Specific Properties
inferredcites →https://doi.org/10.1021/ci700134popenalex-snapshot
DrugScoreRNAKnowledge-Based Scoring Function To Predict RNA−Ligand Interactions
inferredcites →https://doi.org/10.1021/ja011490dopenalex-snapshot
Intercalators. 1. Nature of Stacking Interactions between Intercalators (Ethidium, Daunomycin, Ellipticine, and 4‘,6-Diaminide-2-phenylindole) and DNA Base Pairs. Ab Initio Quantum Chemical, Density Functional Theory, and Empirical Potential Study
inferredcites →https://doi.org/10.1021/ja034181ropenalex-snapshot
Triplex Selective 2-(2-Naphthyl)quinoline Compounds: Origins of Affinity and New Design Principles
inferredcites →https://doi.org/10.1021/jm020406hopenalex-snapshot
Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
inferredcites →https://doi.org/10.1021/jm030650oopenalex-snapshot
Validation of Automated Docking Programs for Docking and Database Screening against RNA Drug Targets
inferredcites →https://doi.org/10.1021/jm050040jopenalex-snapshot
Parameter Estimation for Scoring Protein−Ligand Interactions Using Negative Training Data
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm0601957openalex-snapshot
Virtual Screening of DNA Minor Groove Binders
inferredcites →https://doi.org/10.1021/jm070305popenalex-snapshot
Identification of an Aminoacridine Derivative That Binds to RNA Tetraloops
inferredcites →https://doi.org/10.1038/nrc749openalex-snapshot
DNA and its associated processes as targets for cancer therapy
inferredcites →https://doi.org/10.1038/sj.bjp.0707515openalex-snapshot
Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go
inferredcites →https://doi.org/10.1039/b607707bopenalex-snapshot
Synthesis of distamycin A polyamides targeting G-quadruplex DNA
inferredcites →https://doi.org/10.1042/0300-5127:0290692openalex-snapshot
Secondary DNA structures as molecular targets for cancer therapeutics
inferredcites →https://doi.org/10.1042/bst0290692openalex-snapshot
Secondary DNA structures as molecular targets for cancer therapeutics
inferredcites →https://doi.org/10.1093/nar/gki1008openalex-snapshot
Molecular flexibility in ab initio drug docking to DNA: binding-site and binding-mode transitions in all-atom Monte Carlo simulations
inferredcites →https://doi.org/10.1110/ps.0202302openalex-snapshot
Efficient docking of peptides to proteins without prior knowledge of the binding site
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00571.xopenalex-snapshot
Signposts of Docking and Scoring in Drug Design
inferredcites →https://doi.org/10.1128/jvi.78.4.2137-2141.2004openalex-snapshot
Antiviral Activity of Distamycin A against Vaccinia Virus Is the Result of Inhibition of Postreplicative mRNA Synthesis
inferredcites →https://doi.org/10.1146/annurev.biophys.29.1.439openalex-snapshot
Designed Sequence-Specific Minor Groove Ligands
inferredcites →https://doi.org/10.1186/1475-9268-3-2openalex-snapshot
DNA and the chromosome – varied targets for chemotherapy
inferredcites →https://doi.org/10.2174/092986707781389673openalex-snapshot
DNA Minor Groove Binders: an Overview on Molecular Modeling and QSAR Approaches
inferredcites →https://doi.org/10.2174/1385272013375157openalex-snapshot
Structures and Properties of Multi-stranded Nucleic Acids
inferredcites →https://doi.org/10.2174/1568011054222292openalex-snapshot
Competition Dialysis: An Assay to Measure the Structural Selectivity of Drug-Nucleic Acid Interactions
inferredcites →https://doi.org/10.2741/2408openalex-snapshot
Triplex DNA and human disease
inferredcites →https://doi.org/10.5507/bp.2006.002openalex-snapshot
MOLECULAR MECHANISMS OF ANTINEOPLASTIC ACTION OF AN ANTICANCER DRUG ELLIPTICINE

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Theoretical studies on binding modes of copper-based nucleases with DNA
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.07.006openalex-snapshot
Molecular design of 1,3,5,7-TetraCN derivatives with reduced bioconcentration using 3D-QSAR modeling, full factorial design, and molecular docking
inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2016.01.017openalex-snapshot
Spectroscopic and molecular modeling methods to study the interaction between naphthalimide-polyamine conjugates and DNA
inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2016.09.016openalex-snapshot
In vitro DNA binding profile of enantiomeric dinuclear Cu(II)/Ni(II) complexes derived from l–/d–histidine–terepthaldehyde reduced Schiff base as potential chemotherapeutic agents
inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2018.10.003openalex-snapshot
Synthesis, characterization and unravelling the molecular interaction of new bioactive 4-hydroxycoumarin derivative with biopolymer: Insights from spectroscopic and theoretical aspect
inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2020.111990openalex-snapshot
Nucleic acid binding mechanism of flavone derivative, riviciclib: Structural analysis to unveil anticancer potential
inferred← citeshttps://doi.org/10.1016/j.lwt.2020.109942openalex-snapshot
Caffeoyl substitution changes the inhibition mode of tartaric acid against α-amylase: Analysis of the enzyme inhibition by four caffeic and tartaric acid derivates
inferred← citeshttps://doi.org/10.1016/j.matpr.2022.08.163openalex-snapshot
Unravelling the bio-molecular interaction of plant alkaloid Harmane with CT and HT DNA: A bioinformatics outlook
inferred← citeshttps://doi.org/10.1016/j.meegid.2022.105245openalex-snapshot
TN strain proteome mediated therapeutic target mapping and multi-epitopic peptide-based vaccine development for Mycobacterium leprae
inferred← citeshttps://doi.org/10.1016/j.microc.2025.113486openalex-snapshot
Quinine and vancomycin bilayer modified chiral stationary phase for enantioseparation and mechanistic study
inferred← citeshttps://doi.org/10.1016/j.microc.2026.118346openalex-snapshot
Effects of novel C₂-symmetric tetraamide ligands on deoxyribonucleic acid structure and binding behaviour studied by electrochemical, spectrophotometric and molecular docking
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.06.044openalex-snapshot
3D-QSAR and docking studies on 1-hydroxypyridin-2-one compounds as mutant isocitrate dehydrogenase 1 inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132358openalex-snapshot
Synthesis, molecular docking and some metabolic enzyme inhibition properties of biphenyl-substituted chalcone derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139963openalex-snapshot
Exploration of 4-tolyl-5-(p-tolyloxymethyl)-4H-1,2,4-triazole thioethers as potent 15-LOX inhibitors supported by in vitro, in silico, MD simulation and DNA binding studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.145029openalex-snapshot
Butyrylcholinesterase inhibitory activities of H1-antihistamines: In vitro, SAR, in silico, MD simulations, flow cytometry analysis and DNA docking studies
inferred← citeshttps://doi.org/10.1016/j.msec.2018.05.065openalex-snapshot
Synthesis, characterization, DNA/HSA interactions and in vitro cytotoxic activities of two novel water-soluble copper(II) complexes with 1,3,5-triazine derivative ligand and amino acids
inferred← citeshttps://doi.org/10.1016/j.phymed.2018.06.025openalex-snapshot
Phytochemical naphtho[1,2-b] furan-4,5‑dione induced topoisomerase II-mediated DNA damage response in human non-small-cell lung cancer
inferred← citeshttps://doi.org/10.1016/j.phytol.2014.02.013openalex-snapshot
3-Hydroxybutanolide derivatives and flavonoid glucosides from Anoectochilus roxburghii
inferred← citeshttps://doi.org/10.1016/j.saa.2020.118170openalex-snapshot
The interaction mechanism between fludarabine and human serum albumin researched by comprehensive spectroscopic methods and molecular docking technique
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2010.09.024openalex-snapshot
Evaluation of the noncovalent binding interactions between polycyclic aromatic hydrocarbon metabolites and human p53 cDNA
inferred← citeshttps://doi.org/10.1016/j.toxlet.2009.08.005openalex-snapshot
In silico predication of nuclear hormone receptors for organic pollutants by homology modeling and molecular docking
inferred← citeshttps://doi.org/10.1016/j.yexmp.2009.01.011openalex-snapshot
Structure-based drug design: From nucleic acid to membrane protein targets
inferred← citeshttps://doi.org/10.1016/j.ymeth.2017.07.017openalex-snapshot
A computational protocol for the discovery of lead molecules targeting DNA unique to pathogens
inferred← citeshttps://doi.org/10.1021/acs.analchem.3c05629openalex-snapshot
Lighting Up Nucleolus To Report Mitochondria Damage Using a Mitochondria-to-Nucleolus Migration Probe
inferred← citeshttps://doi.org/10.1021/acs.analchem.6c03177openalex-snapshot
Rational Design of an Amphiphilic Membrane-Anchored Fluorescent Probe for Weakly Alkaline pH Bioimaging
inferred← citeshttps://doi.org/10.1021/acs.bioconjchem.8b00160openalex-snapshot
Protein Surface Structural Recognition in Inactive Areas: A New Immobilization Strategy for Acetylcholinesterase
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.7b00265openalex-snapshot
Bonding of Butylparaben, Bis(2-ethylhexyl)-phthalate, and Perfluorooctanesulfonic Acid to DNA: Comparison with Benzo[a]pyrene Shows Low Probability for Strong Noncovalent DNA Intercalation
inferred← citeshttps://doi.org/10.1021/acs.jafc.4c07265openalex-snapshot
A Mechanistic Approach on Perception Mode of ABA Receptors (PYLs) to Novel Opabactin Analogues
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00001openalex-snapshot
PBSA_E: A PBSA-Based Free Energy Estimator for Protein–Ligand Binding Affinity
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c05624openalex-snapshot
Aptamer–Protein Structures Guide In Silico and Experimental Discovery of Aptamer–Short Peptide Recognition Complexes or Aptamer–Amino Acid Cluster Complexes
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b04811openalex-snapshot
Interaction of a Julolidine-Based Neutral Ultrafast Molecular Rotor with Natural DNA: Spectroscopic and Molecular Docking Studies
inferred← citeshttps://doi.org/10.1021/acsami.7b05459openalex-snapshot
Competitive Inhibition Mechanism of Acetylcholinesterase without Catalytic Active Site Interaction: Study on Functionalized C60Nanoparticles via in Vitro and in Silico Assays
inferred← citeshttps://doi.org/10.1021/acsomega.4c07938openalex-snapshot
Exploring the Anti-inflammatory Potential of Novel Chrysin Derivatives through Cyclooxygenase-2 Inhibition
inferred← citeshttps://doi.org/10.1021/acsomega.9b04403openalex-snapshot
Molecular Architect: A User-Friendly Workflow for Virtual Screening
inferred← citeshttps://doi.org/10.1021/bi101517eopenalex-snapshot
Aminoglycoside Binding toOxytricha novaTelomeric DNA
inferred← citeshttps://doi.org/10.1021/ci100191aopenalex-snapshot
Setting Anchor in the Minor Groove: in Silico Investigation into Formamido N-Methylpyrrole and N-Methylimidazole Polyamides Bound by Cognate DNA Sequences
inferred← citeshttps://doi.org/10.1021/ci100474nopenalex-snapshot
Comparison of Computational Methods to Model DNA Minor Groove Binders
inferred← citeshttps://doi.org/10.1021/ci300320topenalex-snapshot
Novel Insights of Structure-Based Modeling for RNA-Targeted Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci300417yopenalex-snapshot
How to Improve Docking Accuracy of AutoDock4.2: A Case Study Using Different Electrostatic Potentials
inferred← citeshttps://doi.org/10.1021/ci400352topenalex-snapshot
Docking Studies on DNA Intercalators
inferred← citeshttps://doi.org/10.1021/ci500633copenalex-snapshot
Binding Activity Prediction of Cyclin-Dependent Inhibitors
inferred← citeshttps://doi.org/10.1021/ci900031yopenalex-snapshot
Carborane Clusters in Computational Drug Design: A Comparative Docking Evaluation Using AutoDock, FlexX, Glide, and Surflex
inferred← citeshttps://doi.org/10.1021/ci9001537openalex-snapshot
Docking Studies on DNA-Ligand Interactions: Building and Application of a Protocol To Identify the Binding Mode
inferred← citeshttps://doi.org/10.1021/ja211628jopenalex-snapshot
Designed Compounds for Recognition of 10 Base Pairs of DNA with Two AT Binding Sites
inferred← citeshttps://doi.org/10.1021/jm5017686openalex-snapshot
Synthesis and Evaluation of Series of Diazine-Bridged Dinuclear Platinum(II) Complexes through in Vitro Toxicity and Molecular Modeling: Correlation between Structure and Activity of Pt(II) Complexes
inferred← citeshttps://doi.org/10.1021/jp1048138openalex-snapshot
Modulated Photophysics of an ESIPT Probe 1-Hydroxy-2-naphthaldehyde within Motionally Restricted Environments of Liposome Membranes Having Varying Surface Charges
inferred← citeshttps://doi.org/10.1038/s41598-017-10618-1openalex-snapshot
New molecular insights into the tyrosyl-tRNA synthase inhibitors: CoMFA, CoMSIA analyses and molecular docking studies
inferred← citeshttps://doi.org/10.1038/s41598-025-85707-7openalex-snapshot
An in-depth study of indolone derivatives as potential lung cancer treatment
inferred← citeshttps://doi.org/10.1038/s42004-026-01960-5openalex-snapshot
A fluorescent probe under the microscope showing dual recognition of B-DNA and G-quadruplex DNA
inferred← citeshttps://doi.org/10.1038/srep34387openalex-snapshot
Prediction and evaluation of the lipase inhibitory activities of tea polyphenols with 3D-QSAR models
inferred← citeshttps://doi.org/10.1039/c0pp00309copenalex-snapshot
A spectral deciphering of the binding interaction of an intramolecular charge transfer fluorescence probe with a cationic protein: thermodynamic analysis of the binding phenomenon combined with blind docking study
inferred← citeshttps://doi.org/10.1039/c2mb05338aopenalex-snapshot
Differential binding of 2′-biotinylated analogs of c-di-GMP with c-di-GMPriboswitches and binding proteins
inferred← citeshttps://doi.org/10.1039/c3fo60712gopenalex-snapshot
Evaluation of the biointeraction of colorant flavazin with human serum albumin: insights from multiple spectroscopic studies, in silico docking and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1039/c3ra42462fopenalex-snapshot
Unraveling the mode of binding of the anticancer drug topotecan with dsDNA
inferred← citeshttps://doi.org/10.1039/c4mb00239copenalex-snapshot
Validation of a computational docking methodology to identify the non-covalent binding site of ligands to DNA
inferred← citeshttps://doi.org/10.1039/c4ra11856aopenalex-snapshot
An α 1 -adrenergic receptor ligand repurposed as a potent antiproliferative agent for head and neck squamous cell carcinoma
inferred← citeshttps://doi.org/10.1039/c5mb00630aopenalex-snapshot
Molecular simulation studies on the binding selectivity of 2-anilino-4-(thiazol-5-yl)-pyrimidines in complexes with CDK2 and CDK7
inferred← citeshttps://doi.org/10.1039/c5ra09929copenalex-snapshot
In search of a docking protocol to distinguish between DNA intercalators and groove binders: genetic algorithm vs. shape-complementarity based docking methods
inferred← citeshttps://doi.org/10.1039/c7md00389gopenalex-snapshot
Study on the interaction between the 1,4,5,8-naphthalene diimide–spermine conjugate (NDIS) and DNA using a spectroscopic approach and molecular docking
inferred← citeshttps://doi.org/10.1039/c8ra08225aopenalex-snapshot
Interaction landscape of a ‘C α NN’ motif with arsenate and arsenite: a potential peptide-based scavenger of arsenic
inferred← citeshttps://doi.org/10.1039/c8ra10663kopenalex-snapshot
Combined molecular docking, homology modelling and density functional theory studies to modify dioxygenase to efficiently degrade aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1039/c9fo02735aopenalex-snapshot
Number of galloyl moieties and molecular flexibility are both important in alpha-amylase inhibition by galloyl-based polyphenols
inferred← citeshttps://doi.org/10.1039/d3nj03445copenalex-snapshot
Cobalt( ii ) terpyridine complexes: synthesis, characterization, antiproliferative activity and molecular docking with proteins and DNA
inferred← citeshttps://doi.org/10.1080/00387010.2020.1755693openalex-snapshot
Phthalate acid esters corrected with the summation of relative difference method in the construction of multispectral activity pharmacophore models and its application in molecular modifications
inferred← citeshttps://doi.org/10.1080/07391102.2014.887480openalex-snapshot
The binding modes of cationic porphyrin-anthraquinone hybrids to DNA duplexes:in silicostudy
inferred← citeshttps://doi.org/10.1080/07391102.2015.1033015openalex-snapshot
Molecular docking and dynamics simulations on the interaction of cationic porphyrin–anthraquinone hybrids with DNA G-quadruplexes
inferred← citeshttps://doi.org/10.1080/07391102.2019.1593243openalex-snapshot
Connecting the dots in the mechanism of action of Cucurbitacin E (CurE) – path analysis and steered molecular dynamics reveal the precise site of entry and the passage of CurE in filamentous actin
inferred← citeshttps://doi.org/10.1080/07391102.2022.2124455openalex-snapshot
Virtual screening of flavonoids from Chamaecrista genus: ADME and pharmacokinetic properties, interactions of flavonoid–DNA complex by molecular docking and molecular dynamics
inferred← citeshttps://doi.org/10.1080/07391102.2023.2167863openalex-snapshot
Withanolides of Athenaea velutina with potential inhibitory properties against SARS coronavirus main protease (m pro ): molecular modeling studies
inferred← citeshttps://doi.org/10.1080/08927022.2010.492833openalex-snapshot
Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues
inferred← citeshttps://doi.org/10.1080/10629361003773971openalex-snapshot
Exploring the binding features of polybrominated diphenyl ethers as estrogen receptor antagonists: docking studies
inferred← citeshttps://doi.org/10.1080/14756366.2020.1759581openalex-snapshot
Design, synthesis andin vitroantiproliferative activity of new thiazolidinedione-1,3,4-oxadiazole hybrids as thymidylate synthase inhibitors
inferred← citeshttps://doi.org/10.1093/bioinformatics/btx006openalex-snapshot
A DNA intercalation methodology for an efficient prediction of ligand binding pose and energetics
inferred← citeshttps://doi.org/10.1093/nar/gkn1043openalex-snapshot
Discovery of novel triple helical DNA intercalators by an integrated virtual and actual screening platform
inferred← citeshttps://doi.org/10.1100/2012/823201openalex-snapshot
Molecular Basis of Inhibitory Activities of Berberine against Pathogenic Enzymes in Alzheimer's Disease
inferred← citeshttps://doi.org/10.1111/cbdd.12697openalex-snapshot
A New, Improved Hybrid Scoring Function for Molecular Docking and Scoring Based on AutoDock and AutoDock Vina
inferred← citeshttps://doi.org/10.1111/jam.13892openalex-snapshot
Quorum-sensing inhibitor potential oftrans-anethole aganistPseudomonas aeruginosa
inferred← citeshttps://doi.org/10.1142/s0219633617500250openalex-snapshot
NMR, FT-IR spectroscopic studies and molecular docking study of 4-acetoxyphenethyl acrylate
inferred← citeshttps://doi.org/10.1186/s13065-018-0389-2openalex-snapshot
Relationship between the binding free energy and PCBs’ migration, persistence, toxicity and bioaccumulation using a combination of the molecular docking method and 3D-QSAR
inferred← citeshttps://doi.org/10.13005/bbra/3261openalex-snapshot
Insilico Drug Design, Synthesis and Evaluation of Anti-inflammatory Activity Pyrimidine Analogue
inferred← citeshttps://doi.org/10.1371/journal.pone.0030259openalex-snapshot
Anti- Japanese-Encephalitis-Viral Effects of Kaempferol and Daidzin and Their RNA-Binding Characteristics
inferred← citeshttps://doi.org/10.1371/journal.pone.0057366openalex-snapshot
Conformational Preference of ‘CαNN’ Short Peptide Motif towards Recognition of Anions
inferred← citeshttps://doi.org/10.1371/journal.pone.0093704openalex-snapshot
Insight into the Interactions between Novel Isoquinolin-1,3-Dione Derivatives and Cyclin-Dependent Kinase 4 Combining QSAR and Molecular Docking
inferred← citeshttps://doi.org/10.1371/journal.pone.0270165openalex-snapshot
Drug discovery of small molecules targeting the higher-order hTERT promoter G-quadruplex
inferred← citeshttps://doi.org/10.1501/eczfak_0000000524openalex-snapshot
Bazı retinoidal bileşiklerin RXRα proteinine Doking çalışmaları
inferred← citeshttps://doi.org/10.15406/mojap.2020.07.00293openalex-snapshot
Novel ortho- phenylenediamine derivatives as spike glycoprotein coronavirus 2019-nCoV inhibitors: molecular docking study
inferred← citeshttps://doi.org/10.1590/s2175-97902020000118092openalex-snapshot
Biological activity of synthesized 5-{1-[(4-chlorophenyl)sulfonyl]piperidin-4-yl}-2-mercapto-1,3,4-oxadiazole derivatives demonstrated by in silico and BSA binding studies
inferred← citeshttps://doi.org/10.17760/d20002782openalex-snapshot
Application of molecular modeling to drug discovery and functional genomics
inferred← citeshttps://doi.org/10.18297/etd/3553openalex-snapshot
Structural characterization and selective drug targeting of higher-order DNA G-quadruplex systems.
inferred← citeshttps://doi.org/10.18297/etd/799openalex-snapshot
Biophysical and computational investigations into G-quadruplex structural polymorphism and interaction with small molecules.
inferred← citeshttps://doi.org/10.20431/2455-1538.0503001openalex-snapshot
Molecular Docking based Analysis to Elucidate DNA- 1, 2- Phenylenediamine Schiff’s Base Derivative Interactions Promotes Chemotherapeutic Intervention
inferred← citeshttps://doi.org/10.20944/preprints202111.0358.v1openalex-snapshot
Nanotechnological Advancement in Antimicrobial Drug Designing
inferred← citeshttps://doi.org/10.21203/rs.3.rs-463617/v1openalex-snapshot
In-Silico Studies on Selected Active Constituents of Corbichonia decumbens Against Allergic Bronchopulmonary Aspergillosis
inferred← citeshttps://doi.org/10.21203/rs.3.rs-672767/v1openalex-snapshot
In Silico Prediction of Inhibitory Potential of a Punicalagin β-anomer Against SARS-COV-2 Main Protease (Mpro)
inferred← citeshttps://doi.org/10.21577/0100-4042.20170938openalex-snapshot
IN SILICO PREDICTION OF INHIBITORY POTENTIAL OF A PUNICALAGIN β-ANOMER AGAINST SARS-COV-2 MAIN PROTEASE (MPRO)
inferred← citeshttps://doi.org/10.2174/0113862073298262240705045345openalex-snapshot
Jiawei Duhuo Jisheng Mixture Mitigates Osteoarthritis Progression in Rabbits by Inhibiting Inflammation: A Network Pharmacology and Experimental Approach
inferred← citeshttps://doi.org/10.2174/138161212799958332openalex-snapshot
State-of-the-Art Methodologies for the Discovery and Characterization of DNA G-Quadruplex Binders
inferred← citeshttps://doi.org/10.2174/1570163815666180913122542openalex-snapshot
Molecular Docking, G-QSAR Studies, Synthesis and Anticancer Screening of Some New 2-Phenazinamines as Bcr-Abl Tyrosine Kinase Inhibitors
inferred← citeshttps://doi.org/10.2174/1573411014666180829103520openalex-snapshot
Detection Method of Environmentally Friendly Non-POP PBDEs by Derivatization-Enhanced Raman Spectroscopy Using the Pharmacophore Model
inferred← citeshttps://doi.org/10.2174/1874104501913010040openalex-snapshot
Evaluation of Scoring Function Performance on DNA-ligand Complexes
inferred← citeshttps://doi.org/10.22159/ijms.2022.v10i2.43964openalex-snapshot
IDENTIFICATION OF POTENTIAL COX-2 INHIBITORS FROM PHYTOCHEMICAL CONSTITUENTS OF INDIAN “GARAM MASALA” USING IN SILICO ANALYSIS
inferred← citeshttps://doi.org/10.29303/sjp.v2i2.87openalex-snapshot
In silico analysis of Trisindoline 1 compound against Mpro SARS-CoV-2 as novel potential drugs candidate
inferred← citeshttps://doi.org/10.3109/01480545.2014.928725openalex-snapshot
Evidence for the contribution of non-covalent steroid interactions between DNA and topoisomerase in the genotoxicity of steroids
inferred← citeshttps://doi.org/10.31142/ijtsrd18914openalex-snapshot
Review on Computational Bioinformatics and Molecular Modelling: Novel Tool for Drug Discovery
inferred← citeshttps://doi.org/10.31466/kfbd.939421openalex-snapshot
Molecular Docking Analysis of Some Bioactive Molecules of Cistus incanus Against SARS CoV-2
inferred← citeshttps://doi.org/10.32571/ijct.797275openalex-snapshot
Confirmation by molecular docking of the pharmacophore defined as 4D-QSAR using the MCET method for the 2-hydroxydiarylamide derivatives
inferred← citeshttps://doi.org/10.33263/lianbs112.33933404openalex-snapshot
Activity of Phytochemical Constituents of Black Pepper and Rosemary Against Zika Virus: An In silico Approach
inferred← citeshttps://doi.org/10.33552/ojcam.2021.05.000620openalex-snapshot
Clinical and In-Silico study of COVID‑19 patients using Thymus capitatus extract as adjuvant Therapy
inferred← citeshttps://doi.org/10.33552/ojcam.5.4openalex-snapshot
inferred← citeshttps://doi.org/10.33745/ijzi.2024.v10i01.032openalex-snapshot
In Silico Molecular Docking of N-Bromonicotinamide and N-Bromoisonicotinamide with Proteins 1HD2 and 2CDU
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