Search results for "minor groove binders"

showing 3 items of 3 documents

DNA minor groove binders: an overview on molecular modeling and QSAR approaches

2007

Molecular recognition of DNA by small molecules and proteins is a fundamental problem in structural biology and drug design. Understanding of recognition in both sequence-selective and sequence neutral ways at the level of successful prediction of binding modes and site selectivity will be instrumental for improvements in the design and synthesis of new molecules as potent and selective gene-regulatory drugs. Minor groove is the target of a large number of non-covalent binding agents. DNA binding with specific sequences, mostly AT, takes place by means of a combination of directed hydrogen bonding to base pair edges, van der Waals interactions with the minor groove walls and generalized ele…

Models MolecularPharmacologyDNA minor groove binders (mGBs) in silico techniques molecular modeling ab initio methods docking molecular dynamics simulations (MDS) QSAR QSPR.Molecular modelBase pairStereochemistryChemistryIn silicoOrganic ChemistryQuantitative Structure-Activity RelationshipDNAComputational biologyBiochemistrySmall moleculechemistry.chemical_compoundMolecular recognitionPharmaceutical PreparationsStructural biologyDocking (molecular)Drug DesignDrug DiscoveryNucleic Acid ConformationMolecular MedicineDNA
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Synthesis of the new oligopeptide pyrrole derivative isonetropsin and its one pyrrole unit analogue

2013

We have designed and synthesized isonetropsin and its one pyrrole unit analogue in which the amine and carbonyl groups have been switched in positions 2 and 4, respectively instead of 4 and 2 positions of the natural antibiotic netropsin.

OligopeptideStereochemistryOrganic ChemistryNetropsinBiochemistryPyrrole derivativesDNA minor groove binderchemistry.chemical_compoundDNA minor groove binderschemistryNetropsinmental disordersDrug DiscoveryNetropsin; DNA minor groove binders; Isonetropsin; Oligopeptide pyrroleAmine gas treatingOligopeptide pyrrolepsychological phenomena and processesIsonetropsinPyrroleTetrahedron
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MADoSPRO: a new approach to molecular modelling studies on a series of DNA minor groove binders

2006

The aim of this work was devoted to develop a method to predict Delta G values for a series of minor groove binders. Starting from a matrix of docking dataset for 10 minor groove binders (known and not) to 20 DNA fragments, with various sequences, it was possible to analyze the interaction modes and to calculate the Delta G value for new derivatives through MADoSPRO procedure. The method allowed, through the QSPR analysis, to characterize the type of interactions in such complexes, that was demonstrated to be related to quantum chemical and electrostatic descriptors, in agreement with the information available in literature on the structural requirements of specific minor groove ligands. Mo…

Quantum chemicalPCAQuantitative structure–activity relationshipChemistryOrganic Chemistryminor groove bindersDNACombinatorial chemistryComputer Science Applicationschemistry.chemical_compoundDocking (molecular)antitumor agentQSPRDrug DiscoveryDNAMinor grooveQSAR & Combinatorial Science
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