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   Articles with "drug binding" as a keyword



Pre‐Training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding

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recommendations! Published in 2022 at "Advanced Science"

DOI: 10.1002/advs.202203796

Abstract: The latest biological findings observe that the motionless “lock‐and‐key” theory is not generally applicable and that changes in atomic sites and binding pose can provide important information for understanding drug binding. However, the computational expenditure… read more here.

Keywords: equivariant graph; graph matching; matching networks; drug binding ... See more keywords
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Multi-scale modeling of drug binding kinetics to predict drug efficacy

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recommendations! Published in 2019 at "Cellular and Molecular Life Sciences"

DOI: 10.1007/s00018-019-03376-y

Abstract: Optimizing drug therapies for any disease requires a solid understanding of pharmacokinetics (the drug concentration at a given time point in different body compartments) and pharmacodynamics (the effect a drug has at a given concentration).… read more here.

Keywords: drug binding; drug; binding kinetics; drug efficacy ... See more keywords

Location of contact residues in pharmacologically distinct drug binding sites on P‐glycoprotein

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recommendations! Published in 2017 at "Biochemical Pharmacology"

DOI: 10.1016/j.bcp.2016.10.002

Abstract: Graphical abstract Figure. No Caption available. Abstract The multidrug resistance P‐glycoprotein (P‐gp) is characterised by the ability to bind and/or transport an astonishing array of drugs. This poly‐specificity is imparted by at least four pharmacologically… read more here.

Keywords: drug binding; central cavity; contact residues; pharmacologically distinct ... See more keywords

Global alteration of the drug-binding pocket of human P-glycoprotein (ABCB1) by substitution of fifteen conserved residues reveals a negative correlation between substrate size and transport efficiency.

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recommendations! Published in 2017 at "Biochemical pharmacology"

DOI: 10.1016/j.bcp.2017.07.014

Abstract: P-glycoprotein (P-gp), an ATP-dependent efflux pump, is linked to the development of multidrug resistance in cancer cells. However, the drug-binding sites and translocation pathways of this transporter are not yet well-characterized. We recently demonstrated the… read more here.

Keywords: drug binding; binding pocket; transport; tyrosine ... See more keywords

Self-assembly of doxorubicin and a drug-binding peptide studied by molecular dynamics

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recommendations! Published in 2019 at "Chemical Physics"

DOI: 10.1016/j.chemphys.2019.05.007

Abstract: Abstract A promising approach when developing efficient drug-delivery systems is to utilize a single carrier loaded with several drug molecules. Drug-binding peptides can be used as such transporters. However, knowledge about the microscopic mechanism of… read more here.

Keywords: binding peptide; drug binding; drug; molecular dynamics ... See more keywords

Contribution of Phe112, Ser114, and Tyr115 to Drug-Binding Selectivity in the A Variant of α1-Acid Glycoprotein.

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recommendations! Published in 2024 at "Molecular pharmaceutics"

DOI: 10.1021/acs.molpharmaceut.4c00428

Abstract: The plasma protein α1-acid glycoprotein (AGP) primarily affects the pharmacokinetics of basic drugs. There are two AGP variants in humans, A and F1*S, exhibiting distinct drug-binding selectivity. Elucidation of the drug-binding selectivity of human AGP… read more here.

Keywords: binding selectivity; acid glycoprotein; drug; phe112 ser114 ... See more keywords

Influence of Melanin Characteristics on Drug Binding Properties.

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recommendations! Published in 2019 at "Molecular pharmaceutics"

DOI: 10.1021/acs.molpharmaceut.9b00157

Abstract: Melanins are biopolymers encompassing a high degree of chemical heterogeneity. Binding of small-molecule drugs to ocular melanin significantly affects the ocular pharmacokinetics, and could serve as a strategy for prolonged drug retention in the eye.… read more here.

Keywords: drug binding; melanin; small molecule; drug ... See more keywords

A Tandem-Affinity Purification Method for Identification of Primary Intracellular Drug-Binding Proteins

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recommendations! Published in 2024 at "ACS Chemical Biology"

DOI: 10.1021/acschembio.3c00570

Abstract: In the field of drug discovery, understanding how small molecule drugs interact with cellular components is crucial. Our study introduces a novel methodology to uncover primary drug targets using Tandem Affinity Purification for identification of… read more here.

Keywords: affinity purification; tandem affinity; drug; identification ... See more keywords

Impact of target interactions on small-molecule drug disposition: an overlooked area

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recommendations! Published in 2018 at "Nature Reviews Drug Discovery"

DOI: 10.1038/nrd.2018.26

Abstract: The selection of an appropriate drug target, as well as a solid understanding of drug pharmacokinetics and pharmacodynamics, are crucial for successful drug discovery1. Although it is generally accepted that the free (unbound) concentration of… read more here.

Keywords: drug binding; molecule drug; small molecule; target ... See more keywords

Drug binding disrupts chiral water structures in the DNA first hydration shell

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recommendations! Published in 2025 at "Chemical Science"

DOI: 10.1039/d4sc08372e

Abstract: Knowledge of how intermolecular interactions change hydration structures surrounding DNA will heighten understanding of DNA biology and advance drug development. However, probing changes in DNA hydration structures in response to molecular interactions and drug binding… read more here.

Keywords: water; drug; chiral sfg; drug binding ... See more keywords

Characterization of human-malarial parasite species based on DHFR and GST targets, resulting in changes in anti-malarial drug binding conformations.

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recommendations! Published in 2022 at "Drug metabolism letters"

DOI: 10.2174/1872312815666220225155728

Abstract: BACKGROUND In this study, we focused primarily on three anti-malarial drugs that were tested against two malarial targets. Anti-malarial drugs like chloroquine, mefloquine, proguanil were chosen, while DHFR and GST targets from human malaria parasites… read more here.

Keywords: anti malarial; gst targets; dhfr gst; plasmodium ... See more keywords