Quantum-mechanical study of the conformational properties of drugs with local anesthetic action

Sequence specificity in the binding of anti-tumour anthracyclines to DNA: a success of theory.

Anti-cancer drug design·1991

Modelling of the binding specificity in the interactions of cationic porphyrins with DNA.

Nucleic acids research·1990

Modelling basic features of specificity in the binding of a dicationic steroid diamine to double-stranded oligonucleotides.

Nucleic acids research·1989

Modelling basic features of specificity in DNA-aureolic acid-derived antibiotic interactions.

FEBS letters·1989

Joint experimental and theoretical investigation of the comparative DNA binding affinities of intercalating anthracycline derivatives.

Molecular pharmacology·1989

Theoretical modeling of DNA-monocationic lexitropsin complexation: influence of ligand binding on DNA curvature.

Journal of biomolecular structure & dynamics·1989

Structurome-wide analysis reveals intracellular loop 2 folding as an activation-associated feature of class A G protein-coupled receptors.

Molecular pharmacology·2026

Mechanism of activity inversion for GluN2B-selective negative allosteric modulators.

Molecular pharmacology·2026

A conserved conformation-dependent mechanism for the TREK two-pore domain potassium channel inhibitors carvedilol and fluphenazine.

Molecular pharmacology·2026

High potency μ-opioid receptor agonists engage sodium-bound receptor states.

Molecular pharmacology·2026

Regulation of transient receptor potential ankyrin-1 agonist-induced airway epithelial cell injury and repair by protein kinase C and p38 mitogen-activated kinase.

Molecular pharmacology·2026

The molecular geography of cell signaling diseases.

Molecular pharmacology·2026

HighPlay3: Structure-Integrated de novo cyclic peptide design balancing binding affinity and membrane permeability.

European journal of medicinal chemistry·2026

Design, synthesis, and pharmacological evaluation of 7-substituted 1,2,4-triazolo[1,5-a]pyrimidine derivatives as novel antiepileptic lead candidates targeting Nav1.2 channels.

Bioorganic chemistry·2026

Binding roles of major components and new inhibitor from Andrographis paniculata targeting SARS-CoV-2 main protease using molecular dynamics simulations, density functional theory, and in vitro study.

Journal of molecular graphics & modelling·2026

Repurposed small-molecule inhibitors of Plasmodium falciparum calmodulins disrupt calcium homeostasis.

International journal for parasitology. Drugs and drug resistance·2026

Rational design and synthesis of a novel cereblon ligand class enabling selective molecular glue and potent PROTAC.

RSC medicinal chemistry·2026

Design, synthesis, and anticancer evaluation of Biginelli-derived DHPM-amide hybrids bearing clinically inspired kinase-directed pharmacophores: EGFR docking and DFT studies.

RSC advances·2026

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Quantum-mechanical study of the conformational properties of drugs with local anesthetic action

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Sequence specificity in the binding of anti-tumour anthracyclines to DNA: a success of theory.

Modelling of the binding specificity in the interactions of cationic porphyrins with DNA.

Modelling basic features of specificity in the binding of a dicationic steroid diamine to double-stranded oligonucleotides.

Modelling basic features of specificity in DNA-aureolic acid-derived antibiotic interactions.

Joint experimental and theoretical investigation of the comparative DNA binding affinities of intercalating anthracycline derivatives.

Theoretical modeling of DNA-monocationic lexitropsin complexation: influence of ligand binding on DNA curvature.

Structurome-wide analysis reveals intracellular loop 2 folding as an activation-associated feature of class A G protein-coupled receptors.

Mechanism of activity inversion for GluN2B-selective negative allosteric modulators.

A conserved conformation-dependent mechanism for the TREK two-pore domain potassium channel inhibitors carvedilol and fluphenazine.

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Regulation of transient receptor potential ankyrin-1 agonist-induced airway epithelial cell injury and repair by protein kinase C and p38 mitogen-activated kinase.

The molecular geography of cell signaling diseases.

HighPlay3: Structure-Integrated de novo cyclic peptide design balancing binding affinity and membrane permeability.

Design, synthesis, and pharmacological evaluation of 7-substituted 1,2,4-triazolo[1,5-a]pyrimidine derivatives as novel antiepileptic lead candidates targeting Nav1.2 channels.

Binding roles of major components and new inhibitor from Andrographis paniculata targeting SARS-CoV-2 main protease using molecular dynamics simulations, density functional theory, and in vitro study.

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Quantum-mechanical study of the conformational properties of drugs with local anesthetic action

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