Pre‐Training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding
Sign Up to like & getrecommendations! 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
Multi-scale modeling of drug binding kinetics to predict drug efficacy
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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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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
Influence of Melanin Characteristics on Drug Binding Properties.
Sign Up to like & getrecommendations! 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
Impact of target interactions on small-molecule drug disposition: an overlooked area
Sign Up to like & getrecommendations! 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
Characterization of human-malarial parasite species based on DHFR and GST targets, resulting in changes in anti-malarial drug binding conformations.
Sign Up to like & getrecommendations! 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
Alpha-1 Acid Glycoprotein as a Biomarker for Subclinical Illness and Altered Drug Binding in Rats.
Sign Up to like & getrecommendations! Published in 2021 at "Comparative medicine"
DOI: 10.30802/aalas-cm-20-000088
Abstract: Alpha-1 acid glycoprotein (AGP) is a significant drug binding acute phase protein that is present in rats. AGP levels areknown to increase during tissue injury, cancer and infection. Accordingly, when determining effective drug ranges and… read more here.
Keywords: alpha acid; agp; drug binding; drug ... See more keywords
Anti-diabetic drug binding site in a mammalian KATP channel revealed by Cryo-EM
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DOI: 10.7554/elife.31054
Abstract: Sulfonylureas are anti-diabetic medications that act by inhibiting pancreatic KATP channels composed of SUR1 and Kir6.2. The mechanism by which these drugs interact with and inhibit the channel has been extensively investigated, yet it remains… read more here.
Keywords: drug binding; katp channel; drug; channel ... See more keywords