QSPR Modelling of the Solubility of Drug and Drug‐like Compounds in Supercritical Carbon Dioxide
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Informatics"
DOI: 10.1002/minf.202200026
Abstract: Quantitative structure–property relationship (QSPR) modeling was investigated to predict drug and drug‐like compounds solubility in supercritical carbon dioxide. A dataset of 148 drug\drug‐like compounds, accounting for 3971 experimental data points (EDPs), was collected and used… read more here.
Keywords: drug like; supercritical carbon; like compounds; drug drug ... See more keywords
Overlap of On‐demand Ultra‐large Combinatorial Spaces with On‐the‐shelf Drug‐like Libraries
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DOI: 10.1002/minf.202200163
Abstract: On‐demand combinatorial spaces are shifting paradigms in early drug discovery, by considerably increasing the searchable chemical space to several billions of compounds while securing their synthetic accessibility. We here systematically compared the on‐the‐shelf available drug‐like… read more here.
Keywords: combinatorial spaces; drug like; space; demand ultra ... See more keywords
Identification of potential inhibitors of three key enzymes of SARS-CoV2 using computational approach
Sign Up to like & getrecommendations! Published in 2020 at "Computers in Biology and Medicine"
DOI: 10.1016/j.compbiomed.2020.103848
Abstract: Abstract The recent outbreak of coronavirus disease-19 (COVID-19) continues to drastically affect healthcare throughout the world. To date, no approved treatment regimen or vaccine is available to effectively attenuate or prevent the infection. Therefore, collective… read more here.
Keywords: potential inhibitors; drug; inhibitors three; identification potential ... See more keywords
High sensitivity bioanalysis for small drug-like compounds in human plasma using microflow LC and high resolution mass spectrometry
Sign Up to like & getrecommendations! Published in 2017 at "Drug Metabolism and Pharmacokinetics"
DOI: 10.1016/j.dmpk.2016.10.132
Abstract: Bioanalysis to support PK-PD studies and clinical trials can be challenging especially when quantifying highly potent compounds. In this study, quantitation attributes were determined for a set of drug-like compounds in human plasma using microflow… read more here.
Keywords: resolution; mass; drug; sensitivity ... See more keywords
Discovery of novel phosphatidylcholine-specific phospholipase C drug-like inhibitors as potential anticancer agents.
Sign Up to like & getrecommendations! Published in 2019 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2019.111919
Abstract: Phosphatidylcholine-specific phospholipase C (PC-PLC) is a promising target for new anticancer treatment. Herein, we report our work in the discovery of novel drug-like PC-PLC inhibitors. Virtual screening led to the identification of promising hits from… read more here.
Keywords: phosphatidylcholine specific; drug; specific phospholipase; discovery novel ... See more keywords
Computational analysis of drug like candidates against Neuraminidase of Human Influenza A virus subtypes
Sign Up to like & getrecommendations! Published in 2020 at "Informatics in Medicine Unlocked"
DOI: 10.1016/j.imu.2019.100284
Abstract: Abstract Influenza virus is an enveloped virus having segmented genome, coded by eight (negative-sense) RNA segments. The RNA segments are packed in a nucleocapsid protein. Neuraminidase (NA), an exosialidase, is the major antigen as well… read more here.
Keywords: human influenza; virus subtypes; influenza virus; virus ... See more keywords
Drug-like properties and complete physicochemical profile of pyrazine‑2‑amidoxime: A combined multi-experimental and computational studies
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.11.147
Abstract: Abstract Pyrazine‑2‑amidoxime (PAOX) is a prototypical sp2-hybridized amidoxime. Although, we described first time in details PAOX structure in solid state, the profile of PAOX behavior in aqueous solution still needs to be improved. While, acid-base… read more here.
Keywords: pyrazine amidoxime; drug like; profile; like properties ... See more keywords
Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.6b00769
Abstract: The success of fragment-based drug design (FBDD) hinges upon the optimization of low-molecular-weight compounds (MW < 300 Da) with weak binding affinities to lead compounds with high affinity and selectivity. Usually, structural information from fragment-protein… read more here.
Keywords: information; crystallization additives; binding modes; drug ... See more keywords
Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules
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DOI: 10.1021/acs.jcim.8b00744
Abstract: A simple descriptor calculated from molecular dynamics simulations of the membrane partitioning event is found to correlate well with experimental measurements of passive membrane permeation from the high-throughput MDCK-LE assay using a data set of… read more here.
Keywords: like molecules; membrane partitioning; drug; permeability ... See more keywords
Synthesis and Evaluation of Novel Tetrahydronaphthyridine CXCR4 Antagonists with Improved Drug-like Profiles.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.1c01564
Abstract: Our first-generation CXCR4 antagonist TIQ15 was rationally modified to improve drug-like properties. Introducing a nitrogen atom into the aromatic portion of the tetrahydroisoquinoline ring led to several heterocyclic variants including the 5,6,7,8-tetrahydro-1,6-naphthyridine series, greatly reducing… read more here.
Keywords: drug like; cyp 2d6; tetrahydronaphthyridine; cxcr4 ... See more keywords
Discovery of (R)-N-Benzyl-2-(2,5-dioxopyrrolidin-1-yl)propanamide [(R)-AS-1], a Novel Orally Bioavailable EAAT2 Modulator with Drug-like Properties and Potent Antiseizure Activity In Vivo
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.2c00534
Abstract: (R)-7 [(R)-AS-1] showed broad-spectrum antiseizure activity across in vivo mouse seizure models: maximal electroshock (MES), 6 Hz (32/44 mA), acute pentylenetetrazol (PTZ), and PTZ-kindling. A remarkable separation between antiseizure activity and CNS-related adverse effects was… read more here.
Keywords: antiseizure; drug like; vivo; antiseizure activity ... See more keywords