Snails In Silico: A Review of Computational Studies on the Conopeptides

Conformational μ-Conotoxin PIIIA Isomers Revisited: Impact of Cysteine Pairing on Disulfide-Bond Assignment and Structure Elucidation

(2018) Pascal Heimer et al.   ANALYTICAL CHEMISTRY

Machine learning-enabled discovery and design of membrane-active peptides

(2018) Ernest Y. Lee et al.   BIOORGANIC & MEDICINAL CHEMISTRY

SPIDR: small-molecule peptide-influenced drug repurposing

(2018) Matthew D. King et al.   BMC BIOINFORMATICS

Deep learning in agriculture: A survey

(2018) Andreas Kamilaris et al.   COMPUTERS AND ELECTRONICS IN AGRICULTURE

Protein structure-based drug design: from docking to molecular dynamics

(2018) Paweł Śledź et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Peptide Sequence and Solvent as Levers to Control Disulfide Connectivity in Multiple Cysteine Containing Venom Toxins

(2018) Karuna Anna Sajeevan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determination of the μ-Conotoxin PIIIA Specificity Against Voltage-Gated Sodium Channels from Binding Energy Calculations

(2018) Fangling Chen et al.   Marine Drugs

Effect of Methionine Oxidation and Substitution of α-Conotoxin TxID on α3β4 Nicotinic Acetylcholine Receptor

(2018) Jie Ren et al.   Marine Drugs

Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space

(2018) Johannes Hachmann et al.   MOLECULAR SIMULATION

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

A Single Amino Acid Substitution in α-Conotoxin TxID Reveals a Specific α3β4 Nicotinic Acetylcholine Receptor Antagonist

(2018) Jinpeng Yu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Novel Conotoxin Candidates Using Machine Learning

(2018) Qing Li et al.   Toxins

α-Conotoxin [S9A]TxID Potently Discriminates between α3β4 and α6/α3β4 Nicotinic Acetylcholine Receptors

(2017) Yong Wu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Conotoxins as Tools to Understand the Physiological Function of Voltage-Gated Calcium (CaV) Channels

(2017) David Ramírez et al.   Marine Drugs

From Marine Venoms to Drugs: Efficiently Supported by a Combination of Transcriptomics and Proteomics

(2017) Bing Xie et al.   Marine Drugs

Recent Advances in Conotoxin Classification by Using Machine Learning Methods

(2017) Fu-Ying Dao et al.   MOLECULES

Analgesic conopeptides targeting G protein-coupled receptors reduce excitability of sensory neurons

(2017) Mahsa Sadeghi et al.   NEUROPHARMACOLOGY

Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models

(2017) Abba E. Leffler et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

α-Conotoxin Decontamination Protocol Evaluation: What Works and What Doesn’t

(2017) Matthew Turner et al.   Toxins

Screening and Validation of Highly-Efficient Insecticidal Conotoxins from a Transcriptome-Based Dataset of Chinese Tubular Cone Snail

(2017) Bingmiao Gao et al.   Toxins

Cone Snails: A Big Store of Conotoxins for Novel Drug Discovery

(2017) Bingmiao Gao et al.   Toxins

Predicting the Types of Ion Channel-Targeted Conotoxins Based on AVC-SVM Model

(2017) Wang Xianfang et al.   Biomed Research International

Alpha conotoxin-BuIA globular isomer is a competitive antagonist for oleoyl-L-alpha-lysophosphatidic acid binding to LPAR6; A molecular dynamics study

(2017) Saima Younis et al.   PLoS One

Computational Study of Binding of μ-Conotoxin GIIIA to Bacterial Sodium Channels NaVAb and NaVRh

(2016) Dharmeshkumar Patel et al.   BIOCHEMISTRY

Molecular interaction of δ-conopeptide EVIA with voltage-gated Na+ channels

(2016) Daniel Tietze et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Investigation of α-conotoxin unbinding using umbrella sampling

(2016) Rilei Yu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Efficient enzymatic cyclization of an inhibitory cystine knot-containing peptide

(2016) Soohyun Kwon et al.   BIOTECHNOLOGY AND BIOENGINEERING

Deep learning in bioinformatics

(2016) Seonwoo Min et al.   BRIEFINGS IN BIOINFORMATICS

Conotoxins: Structure, Therapeutic Potential and Pharmacological Applications

(2016) Rafia Mir et al.   CURRENT PHARMACEUTICAL DESIGN

Key Structural Determinants in the Agonist Binding Loops of Human β2 and β4 Nicotinic Acetylcholine Receptor Subunits Contribute to α3β4 Subtype Selectivity of α-Conotoxins

(2016) Hartmut Cuny et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Genetic Algorithm Managed Peptide Mutant Screening: Optimizing Peptide Ligands for Targeted Receptor Binding

(2016) Matthew D. King et al.   Journal of Chemical Information and Modeling

Molecular simulation study of the unbinding of α-conotoxin [ϒ4E]GID at the α7 and α4β2 neuronal nicotinic acetylcholine receptors

(2016) Abishek Suresh et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Using the SMOTE technique and hybrid features to predict the types of ion channel-targeted conotoxins

(2016) Lina Zhang et al.   JOURNAL OF THEORETICAL BIOLOGY

In the picture: disulfide-poor conopeptides, a class of pharmacologically interesting compounds

(2016) Eline K. M. Lebbe et al.   JOURNAL OF VENOMOUS ANIMALS AND TOXINS INCLUDING TROPICAL DISEASES

The coming of age of de novo protein design

(2016) Po-Ssu Huang et al.   NATURE

Molecular basis of toxicity of N-type calcium channel inhibitor MVIIA

(2016) Fei Wang et al.   NEUROPHARMACOLOGY

UniProt: the universal protein knowledgebase

(2016)   NUCLEIC ACIDS RESEARCH

Protein Engineering by Combined Computational and In Vitro Evolution Approaches

(2016) Lior Rosenfeld et al.   TRENDS IN BIOCHEMICAL SCIENCES

High-Affinity α-Conotoxin PnIA Analogs Designed on the Basis of the Protein Surface Topography Method

(2016) Igor E. Kasheverov et al.   Scientific Reports

From Mollusks to Medicine: A Venomics Approach for the Discovery and Characterization of Therapeutics from Terebridae Peptide Toxins

(2016) Aida Verdes et al.   Toxins

Identifying the Types of Ion Channel-Targeted Conotoxins by Incorporating New Properties of Residues into Pseudo Amino Acid Composition

(2016) Yun Wu et al.   Biomed Research International

From crystal structure of α-conotoxin GIC in complex with Ac-AChBP to molecular determinants of its high selectivity for α3β2 nAChR

(2016) Bo Lin et al.   Scientific Reports

Accurate disulfide-bonding network predictions improveab initiostructure prediction of cysteine-rich proteins

(2015) Jing Yang et al.   BIOINFORMATICS

Neurotoxins from Snake Venoms and α-Conotoxin ImI Inhibit Functionally Active Ionotropic γ-Aminobutyric Acid (GABA) Receptors

(2015) Denis S. Kudryavtsev et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Key Residues in the Nicotinic Acetylcholine Receptor β2 Subunit Contribute to α-Conotoxin LvIA Binding

(2015) Dongting Zhangsun et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Interaction Networks in Protein Folding via Atomic-Resolution Experiments and Long-Time-Scale Molecular Dynamics Simulations

(2015) Lorenzo Sborgi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Docking and Structure-Based Drug Design Strategies

(2015) Leonardo Ferreira et al.   MOLECULES

Targeting voltage-gated calcium channels in neurological and psychiatric diseases

(2015) Gerald W. Zamponi   NATURE REVIEWS DRUG DISCOVERY

Designer and natural peptide toxin blockers of the KcsA potassium channel identified by phage display

(2015) Ruiming Zhao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Less is More: Design of a Highly Stable Disulfide-Deleted Mutant of Analgesic Cyclic α-Conotoxin Vc1.1

(2015) Rilei Yu et al.   Scientific Reports

Conotoxin Interactions with α9α10-nAChRs: Is the α9α10-Nicotinic Acetylcholine Receptor an Important Therapeutic Target for Pain Management?

(2015) Sarasa Mohammadi et al.   Toxins

Bioinformatics-Aided Venomics

(2015) Quentin Kaas et al.   Toxins

A marine analgesic peptide, Contulakin-G, and neurotensin are distinct agonists for neurotensin receptors: uncovering structural determinants of desensitization properties

(2015) Hee-Kyoung Lee et al.   Frontiers in Pharmacology

Hydrophobic residues at position 10 of α-conotoxin PnIA influence subtype selectivity between α7 and α3β2 neuronal nicotinic acetylcholine receptors

(2014) Gene Hopping et al.   BIOCHEMICAL PHARMACOLOGY

Discovery, Synthesis, and Structure–Activity Relationships of Conotoxins

(2014) Kalyana B. Akondi et al.   CHEMICAL REVIEWS

Conopeptide Vt3.1 Preferentially Inhibits BK Potassium Channels Containing β4 Subunits via Electrostatic Interactions

(2014) Min Li et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Folding similarity of the outer pore region in prokaryotic and eukaryotic sodium channels revealed by docking of conotoxins GIIIA, PIIIA, and KIIIA in a NavAb-based model of Nav1.4

(2014) Viacheslav S. Korkosh et al.   JOURNAL OF GENERAL PHYSIOLOGY

Dicarba Analogues of α-Conotoxin RgIA. Structure, Stability, and Activity at Potential Pain Targets

(2014) Sandeep Chhabra et al.   JOURNAL OF MEDICINAL CHEMISTRY

Conotoxin Gene Superfamilies

(2014) Samuel Robinson et al.   Marine Drugs

Mechanism of μ-Conotoxin PIIIA Binding to the Voltage-Gated Na+ Channel NaV1.4

(2014) Rong Chen et al.   PLoS One

Conotoxins and their regulatory considerations

(2014) Parashar Thapa et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

From molecular phylogeny towards differentiating pharmacology for NMDA receptor subtypes

(2014) Randall J. Platt et al.   TOXICON

Intraspecific variations in Conus geographus defence-evoked venom and estimation of the human lethal dose

(2014) Sébastien Dutertre et al.   TOXICON

Systematic Study of Binding of μ-Conotoxins to the Sodium Channel NaV1.4

(2014) Somayeh Mahdavi et al.   Toxins

iCTX-Type: A Sequence-Based Predictor for Identifying the Types of Conotoxins in Targeting Ion Channels

(2014) Hui Ding et al.   Biomed Research International

Complex Structures between the N-Type Calcium Channel (CaV2.2) and ω-Conotoxin GVIA Predicted via Molecular Dynamics

(2013) Rong Chen et al.   BIOCHEMISTRY

The three-dimensional solution structure of mini-M conotoxin BtIIIA reveals a disconnection between disulfide connectivity and peptide fold

(2013) Muharrem Akcan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Ziconotide: a clinical update and pharmacologic review

(2013) Jason E Pope et al.   EXPERT OPINION ON PHARMACOTHERAPY

Identifying Key Amino Acid Residues That Affect α-Conotoxin AuIB Inhibition of α3β4 Nicotinic Acetylcholine Receptors

(2013) Anton A. Grishin et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Determination of the α-Conotoxin Vc1.1 Binding Site on the α9α10 Nicotinic Acetylcholine Receptor

(2013) Rilei Yu et al.   JOURNAL OF MEDICINAL CHEMISTRY

pKa Determination of Histidine Residues in α-Conotoxin MII Peptides by 1H NMR and Constant pH Molecular Dynamics Simulation

(2013) Owen M. McDougal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Molecular docking study on the α3β2 neuronal nicotinic acetylcholine receptor complexed with α-Conotoxin GIC

(2012) Che-Wook Lee et al.   BMB Reports

A novel µ-conopeptide, CnIIIC, exerts potent and preferential inhibition of NaV1.2/1.4 channels and blocks neuronal nicotinic acetylcholine receptors

(2012) Philippe Favreau et al.   BRITISH JOURNAL OF PHARMACOLOGY

α6 nAChR subunit residues that confer α-conotoxin BuIA selectivity

(2012) Hyun-Woo Kim et al.   FASEB JOURNAL

Molecular Phylogeny, Classification and Evolution of Conopeptides

(2012) N. Puillandre et al.   JOURNAL OF MOLECULAR EVOLUTION

Delineation of the Unbinding Pathway of α-Conotoxin ImI from the α7 Nicotinic Acetylcholine Receptor

(2012) Rilei Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cupricyclins, Novel Redox-Active Metallopeptides Based on Conotoxins Scaffold

(2012) Marco Barba et al.   PLoS One

The Protein-Folding Problem, 50 Years On

(2012) K. A. Dill et al.   SCIENCE

Prediction of the types of ion channel-targeted conotoxins based on radial basis function network

(2012) Lu-Feng Yuan et al.   TOXICOLOGY IN VITRO

Towards an integrated venomics approach for accelerated conopeptide discovery

(2012) Jutty Rajan Prashanth et al.   TOXICON

Developing a Comparative Docking Protocol for the Prediction of Peptide Selectivity Profiles: Investigation of Potassium Channel Toxins

(2012) Po-Chia Chen et al.   Toxins

Solution structure of a novel α-conotoxin with a distinctive loop spacing pattern

(2011) Bingbing Zhang et al.   AMINO ACIDS

Engineering of α-conotoxin MII-derived peptides with increased selectivity for native α6β2* nicotinic acetylcholine receptors

(2011) Luca Pucci et al.   FASEB JOURNAL

Orientation of  -Conotoxin PIIIA in a Sodium Channel Vestibule, Based on Voltage Dependence of Its Binding

(2011) J. R. McArthur et al.   MOLECULAR PHARMACOLOGY

ConoServer: updated content, knowledge, and discovery tools in the conopeptide database

(2011) Q. Kaas et al.   NUCLEIC ACIDS RESEARCH

 -Conotoxins that differentially block sodium channels NaV1.1 through 1.8 identify those responsible for action potentials in sciatic nerve

(2011) M. J. Wilson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

PredCSF: An Integrated Feature-Based Approach for Predicting Conotoxin Superfamily

(2011) Yong-Xian Fan et al.   PROTEIN AND PEPTIDE LETTERS

Blockade of Neuronal α7-nAChR by α-Conotoxin ImI Explained by Computational Scanning and Energy Calculations

(2011) Rilei Yu et al.   PLoS Computational Biology

The Engineering of an Orally Active Conotoxin for the Treatment of Neuropathic Pain

(2010) Richard J. Clark et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Atypical α-Conotoxin LtIA fromConus litteratusTargets a Novel Microsite of the α3β2 Nicotinic Receptor

(2010) Sulan Luo et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

α-Conotoxin AuIB Isomers Exhibit Distinct Inhibitory Mechanisms and Differential Sensitivity to Stoichiometry of α3β4 Nicotinic Acetylcholine Receptors

(2010) Anton A. Grishin et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Optimization of oxidative folding methods for cysteine-rich peptides: a study of conotoxins containing three disulfide bridges

(2010) Andrew M. Steiner et al.   JOURNAL OF PEPTIDE SCIENCE

Molecular Simulation ofab InitioProtein Folding for a Millisecond Folder NTL9(1−39)

(2010) Vincent A. Voelz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DBCP: a web server for disulfide bonding connectivity pattern prediction without the prior knowledge of the bonding state of cysteines

(2010) Hsuan-Hung Lin et al.   NUCLEIC ACIDS RESEARCH

Peptide sr11a from Conus spurius is a novel peptide blocker for Kv1 potassium channels

(2010) Manuel B. Aguilar et al.   PEPTIDES

Conopeptide characterization and classifications: An analysis using ConoServer

(2010) Quentin Kaas et al.   TOXICON

Conantokin-Br fromConus brettinghamiand Selectivity Determinants for the NR2D Subunit of the NMDA Receptor

(2009) Vernon D. Twede et al.   BIOCHEMISTRY

Structural studies of conotoxins

(2009) Norelle L. Daly et al.   IUBMB LIFE

A Synthetic Combinatorial Strategy for Developing α-Conotoxin Analogs as Potent α7Nicotinic Acetylcholine Receptor Antagonists

(2009) Christopher J. Armishaw et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Protein-protein docking dealing with the unknown

(2009) Irina S. Moreira et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

χ-Conopeptide Pharmacophore Development: Toward a Novel Class of Norepinephrine Transporter Inhibitor (Xen2174) for Pain⊥

(2009) Andreas Brust et al.   JOURNAL OF MEDICINAL CHEMISTRY

Detailed Atomistic Molecular Dynamics Simulations of α-Conotoxin AuIB in Water

(2009) Nikos Ch. Karayiannis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Remarkable inter- and intra-species complexity of conotoxins revealed by LC/MS

(2009) Jasmine Davis et al.   PEPTIDES

Binding of long-chain α-neurotoxin would stabilize the resting state of nAChR: A comparative study with α-conotoxin

(2009) Adak Nasiripourdori et al.   Theoretical Biology and Medical Modelling

Toxins from cone snails: properties, applications and biotechnological production

(2008) Stefan Becker et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Molecular modeling of the α9α10 nicotinic acetylcholine receptor subtype

(2008) Edwin G. Pérez et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structurally Minimized μ-Conotoxin Analogues as Sodium Channel Blockers: Implications for Designing Conopeptide-Based Therapeutics

(2008) Tiffany S. Han et al.   ChemMedChem

Purification and structural characterization of a d-amino acid-containing conopeptide, conomarphin, from Conus marmoreus

(2008) Yuhong Han et al.   FEBS Journal

α-RgIA, a Novel Conotoxin That Blocks the α9α10 nAChR: Structure and Identification of Key Receptor-Binding Residues

(2008) Michael Ellison et al.   JOURNAL OF MOLECULAR BIOLOGY

Conformational Simulations of Aqueous Solvated α-Conotoxin GI and Its Single Disulfide Analogues Using a Polarizable Force Field Model

(2008) Nan Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toxins by first-principles: Electronic structure mapping structural changes

(2007) Aline D. Lúcio et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM