Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4032-5
Abstract: AbstractConsidering the emerging importance of glycogen synthase kinase 3 beta (GSK-3β) inhibitors in treatment of Alzheimer’s disease, multi-protein structure receptor-based pharmacophore modeling was adopted to generate a 3D pharmacophore model for (GSK-3β) inhibitors. The generated… read more here.
Keywords: based pharmacophore; receptor based; molecular docking; pharmacophore modeling ... See more keywords
Pharmacophore modeling coupled with molecular dynamic simulation approach to identify new leads for meprin-β metalloprotease
Sign Up to like & getrecommendations! Published in 2019 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2019.04.014
Abstract: Human meprin beta metalloprotease, a small subgroup of the astacin family, is a potent drug target for the treatment of several disorders such as fibrosis, neurodegenerative disease in particular Alzheimer and inflammatory bowel diseases. In… read more here.
Keywords: modeling coupled; metalloprotease; pharmacophore modeling; molecular dynamic ... See more keywords
Molecular Modeling Study on the Interaction Mechanism between the LRRK2 G2019S Mutant and Type I Inhibitors by Integrating Molecular Dynamics Simulation, Binding Free Energy Calculations, and Pharmacophore Modeling.
Sign Up to like & getrecommendations! Published in 2022 at "ACS chemical neuroscience"
DOI: 10.1021/acschemneuro.1c00726
Abstract: Leucine-rich repeat kinase 2 (LRRK2) has been reported in the pathogenesis of Parkinson's disease (PD). G2019S mutant is the most common pathogenic mutation in LRRK2-related PD patients. Inhibition of LRRK2 kinase activity is proposed to… read more here.
Keywords: interaction; hydrogen bond; pharmacophore modeling; lrrk2 ... See more keywords
Identification of novel urease inhibitors: pharmacophore modeling, virtual screening and molecular docking studies
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2018.1546620
Abstract: Abstract Pharmacophore modeling and atom-based three-dimensional quantitative structure–activity relationship (3D-QSAR) have been developed on N-acylglycino- and hippurohydroxamic acid derivatives, which are known potential inhibitors of urease. This is followed by virtual screening and ADMET (absorption,… read more here.
Keywords: virtual screening; pharmacophore model; urease inhibitors; pharmacophore modeling ... See more keywords
Combined Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Indolyl-aryl-sulfone Derivatives as New HIV1 Inhibitors.
Sign Up to like & getrecommendations! Published in 2022 at "Acta chimica Slovenica"
DOI: 10.17344/acsi.2022.7427
Abstract: The present study deals with the in silico of 45 indolyl-aryl-sulfones known as anti-HIV1. The data were collected from recent previously reported inhibitors and divided into a sub-set of 33 compounds as the training set… read more here.
Keywords: combined pharmacophore; indolyl aryl; molecular dynamics; pharmacophore modeling ... See more keywords
The Development of Pharmacophore Modeling: Generation and Recent Applications in Drug Discovery.
Sign Up to like & getrecommendations! Published in 2018 at "Current pharmaceutical design"
DOI: 10.2174/1381612824666180810162944
Abstract: BACKGROUND The pharmacophore concept in modern drug research is of great importance and promotes the development of drug industry as indicated by the number of publications available. METHODS In this article, we reviewed and highlighted… read more here.
Keywords: drug; drug discovery; development pharmacophore; pharmacophore modeling ... See more keywords
Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures
Sign Up to like & getrecommendations! Published in 2018 at "Molecules"
DOI: 10.3390/molecules23123094
Abstract: Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based approaches are still useful. Currently, there are just a few free ligand-based pharmacophore… read more here.
Keywords: ligand based; based pharmacophore; pharmacophore models; pharmacophore modeling ... See more keywords
Guiding Molecularly Imprinted Polymer Design by Pharmacophore Modeling
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26165101
Abstract: Molecularly imprinted polymers (MIP) combine the selectivity of immunoaffinity chromatography with the robustness of common solid-phase extraction in what is referred to as molecularly imprinted solid-phase extraction (MISPE). This contribution shows how MIP design may… read more here.
Keywords: guiding molecularly; citrinin; pharmacophore modeling; molecularly imprinted ... See more keywords
Mind the Gap—Deciphering GPCR Pharmacology Using 3D Pharmacophores and Artificial Intelligence
Sign Up to like & getrecommendations! Published in 2022 at "Pharmaceuticals"
DOI: 10.3390/ph15111304
Abstract: G protein-coupled receptors (GPCRs) are amongst the most pharmaceutically relevant and well-studied protein targets, yet unanswered questions in the field leave significant gaps in our understanding of their nuanced structure and function. Three-dimensional pharmacophore models… read more here.
Keywords: pharmacology; gap deciphering; pharmacophore modeling; gpcr pharmacology ... See more keywords
Simulated annealing molecular dynamics and ligand-receptor contacts analysis for pharmacophore modeling.
Sign Up to like & getrecommendations! Published in 2017 at "Future medicinal chemistry"
DOI: 10.4155/fmc-2017-0061
Abstract: AIM Ligand-based pharmacophore modeling requires long list of inhibitors, while pharmacophores based on single ligand-receptor crystallographic structure can be too restricted or promiscuous. METHODOLOGY This prompted us to combine simulated annealing molecular dynamics (SAMD) with… read more here.
Keywords: methodology; receptor contacts; analysis; ligand receptor ... See more keywords