New 1,2,3‐triazole–(thio)barbituric acid hybrids as urease inhibitors: Design, synthesis, in vitro urease inhibition, docking study, and molecular dynamic simulation
Sign Up to like & getrecommendations! Published in 2020 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202000023
Abstract: A new series of 1,2,3‐triazole–(thio)barbituric acid hybrids 8a–n was designed and synthesized on the basis of potent pharmacophores with urease inhibitory activity. Therefore, these compounds were evaluated against Helicobacter pylori urease. The obtained result demonstrated… read more here.
Keywords: dynamic simulation; barbituric acid; triazole thio; thio barbituric ... See more keywords
Synthesis, anticholinesterase activity, molecular docking, and molecular dynamic simulation studies of 1,3,4‐oxadiazole derivatives
Sign Up to like & getrecommendations! Published in 2022 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202200294
Abstract: Two new series of 1,3,4‐oxadiazoles bearing pyridine and thiazole heterocycles (4a‐h and 5a‐h) were synthesized (2,5‐disubstituted‐1,3,4‐oxadiazoles). The structures of these newly synthesized compounds were confirmed by 1H nuclear magnetic resonance (NMR), 13C NMR, high‐resolution mass… read more here.
Keywords: molecular docking; activity molecular; molecular dynamic; anticholinesterase activity ... See more keywords
New 3‐unsubstituted isoxazolones as potent human neutrophil elastase inhibitors: Synthesis and molecular dynamic simulation
Sign Up to like & getrecommendations! Published in 2019 at "Drug Development Research"
DOI: 10.1002/ddr.21625
Abstract: Human neutrophil elastase (HNE) is a proteolytic enzyme belonging to the serine protease family and is involved in a variety of pathologies. Thus, compounds able to inhibit HNE represent promising therapeutics for the treatment of… read more here.
Keywords: unsubstituted isoxazolones; human neutrophil; neutrophil elastase; new unsubstituted ... See more keywords
Target-based drug repurposing against Candida albicans-A computational modeling, docking, and molecular dynamic simulations study.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of cellular biochemistry"
DOI: 10.1002/jcb.30163
Abstract: The emergence of multidrug-resistant strains of Candida albicans has become a global threat mostly due to co-infection with immune-compromised patients leading to invasive candidiasis. The life-threatening form of the disease can be managed quickly and… read more here.
Keywords: drug repurposing; dynamic simulations; target; drug ... See more keywords
Molecular Modelling Approaches for the Analysis of Histamine Receptors and Their Interaction with Ligands.
Sign Up to like & getrecommendations! Published in 2017 at "Handbook of experimental pharmacology"
DOI: 10.1007/164_2016_113
Abstract: Several experimental techniques to analyse histamine receptors are available, e.g. pharmacological characterisation of known or new compounds by different types of assays or mutagenesis studies. To obtain insights into the histamine receptors on a molecular… read more here.
Keywords: dynamic simulations; modelling approaches; histamine receptors; molecular modelling ... See more keywords
Molecular Dynamic Simulations to Probe Water Permeation Pathways of GPCRs.
Sign Up to like & getrecommendations! Published in 2019 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-9121-1_2
Abstract: Rhodopsin is a light-driven G protein-coupled receptor mediating signal transduction in eyes. The molecular dynamics (MD) simulations are powerful computational tools to investigate molecular behavior of proteins and internal water molecules which are related to… read more here.
Keywords: simulations probe; probe water; water; dynamic simulations ... See more keywords
Molecular dynamic simulation of orientation-dependent effect on silicon crystalline during sputtering process of focused ion beam
Sign Up to like & getrecommendations! Published in 2019 at "Microsystem Technologies"
DOI: 10.1007/s00542-018-4151-4
Abstract: In this paper, experiments and molecular dynamic simulation are performed to investigate the crystal orientation-dependent effects in a focused ion beam (FIB) sputtering etching process on silicon crystal planes. The experimental results indicate that different… read more here.
Keywords: dynamic simulation; orientation; orientation dependent; process ... See more keywords
Identifying hQC Inhibitors of Alzheimer’s Disease by Effective Customized Pharmacophore-Based Virtual Screening, Molecular Dynamic Simulation, and Binding Free Energy Analysis
Sign Up to like & getrecommendations! Published in 2018 at "Applied Biochemistry and Biotechnology"
DOI: 10.1007/s12010-018-2780-9
Abstract: Human glutaminyl cyclase (hQC) appeared as a promising new target with its inhibitors attracted much attention for the treatment of Alzheimer’s disease (AD) in recent years. But so far, only a few compounds have been… read more here.
Keywords: hqc inhibitors; energy; alzheimer disease; hqc ... See more keywords
Discovery, molecular dynamic simulation and biological evaluation of structurally diverse cholinesterase inhibitors with new scaffold through shape-based pharmacophore virtual screening.
Sign Up to like & getrecommendations! Published in 2019 at "Bioorganic chemistry"
DOI: 10.1016/j.bioorg.2019.103294
Abstract: Designing small molecule inhibitors targeting cholinesterases (ChEs) is considered as an efficient strategy for the treatment of Alzheimer's disease (AD). In the present study, based on a shaped-based pharmacophore (SBP) model that we reported previously,… read more here.
Keywords: virtual screening; based pharmacophore; value; discovery molecular ... See more keywords
Computer-aided identification of natural lead compounds as cyclooxygenase-2 inhibitors using virtual screening and molecular dynamic simulation
Sign Up to like & getrecommendations! Published in 2018 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2018.07.005
Abstract: In order to find more natural lead-compounds as inhibitors for Cyclooxygenase-2, the essential structural features for human cyclooxygenase-2 inhibitors and 3D-Quantitative structure activity relationship (3D-QSAR) model were carried out based on dataset from three confirmatory… read more here.
Keywords: cyclooxygenase inhibitors; lead compounds; aided identification; natural lead ... 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