3‐[3‐(Phenalkylamino)cyclohexyl]phenols: Synthesis, biological activity, and in silico investigation of a naltrexone‐derived novel class of MOR‐antagonists
Sign Up to like & getrecommendations! Published in 2022 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202200432
Abstract: The development of novel μ‐opioid receptor (MOR) antagonists is one of the main objectives of drug discovery and development. Based on a simplified version of the morphinan scaffold, 3‐[3‐(phenalkylamino)cyclohexyl]phenol analogs were designed, synthesized, and evaluated… read more here.
Keywords: mor antagonists; phenalkylamino cyclohexyl; silico; mor ... See more keywords
Dual inhibition of canonical and noncanonical PAR‐1 by SCH79797 mitigates neurodegeneration in 3‐NP‐induced Huntington's disease: An in vivo and in silico approach
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DOI: 10.1002/ardp.202400846
Abstract: Though abnormal platelet function is detected in Huntington's disease (HD), thrombin's role is indistinct. Through protease‐activated receptor 1 (PAR‐1) activation, thrombin triggers intricate pathways relevant to HD. Therefore, we propose that posttreatment with the PAR‐1… read more here.
Keywords: dual inhibition; sch79797; huntington disease; silico ... See more keywords
Ultra‐Fast UPLC‐MS/MS Method for the Ripretinib Quantification in the HLMs Matrix With Metabolic Stability Assessment: In‐Silico Study for Toxic Alerts and the Metabolic Lability
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DOI: 10.1002/ardp.70130
Abstract: Ripretinib (QINLOCK) is a broad‐spectrum, orally‐administered, switch‐controlled kinase inhibitor that got FDA approval in May 2020 for the treatment of advanced gastrointestinal stromal tumors (GIST) in adult patients who have formerly had treatment with three or… read more here.
Keywords: hlms matrix; stability; metabolic stability; silico ... See more keywords
Preliminary Assessment of Cytotoxic Effects of Murraya koenigii Toluene Extracts on PA1 Cells via LC-MS, In Vitro, and In Silico Approaches.
Sign Up to like & getrecommendations! Published in 2025 at "Biotechnology and applied biochemistry"
DOI: 10.1002/bab.70093
Abstract: Murraya koenigii (MK) is a medicinal plant known for its diverse phytochemical constituents and therapeutic properties. This study presents the first comprehensive analysis of MK leaf and stem whole extracts obtained using toluene, a non-polar… read more here.
Keywords: murraya koenigii; toluene; preliminary assessment; cytotoxic effects ... See more keywords
Review of the state of science and evaluation of currently available in silico prediction models for reproductive and developmental toxicity: A case study on pesticides
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DOI: 10.1002/bdr2.2062
Abstract: In silico methods for toxicity prediction have increased significantly in recent years due to the 3Rs principle. This also applies to predicting reproductive toxicology, which is one of the most critical factors in pesticide approval.… read more here.
Keywords: silico; toxicity; prediction models; prediction ... See more keywords
Impact of TEVAR on aortic biomechanics: integration of \textit{in-silico} and \textit{ex-vivo} analysis using porcine model.
Sign Up to like & getrecommendations! Published in 2022 at "International journal for numerical methods in biomedical engineering"
DOI: 10.1002/cnm.3594
Abstract: TEVAR is widespread in clinical practice for treating aortic disease but it has relevant systemic complications, such as increase of the cardiac work load due to post TEVAR aortic stiffening, and local issues such as… read more here.
Keywords: vivo; silico; tevar aortic; analysis ... See more keywords
Design and development of novel N‐(4‐aminobenzoyl)‐ l‐glutamic acid conjugated 1,3,5‐triazine derivatives as Pf‐DHFR inhibitor: An in‐silico and in‐vitro study
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DOI: 10.1002/jbt.23290
Abstract: In the present work, a library of 120 compounds was prepared using various aliphatic and aromatic amines. Finally, 10 compounds were selected through in silico screening carrying 4‐aminobenzoyl‐l‐glutamic acid and 1,3,5‐triazine moiety. The docking results… read more here.
Keywords: design development; silico; development novel; glutamic acid ... See more keywords
Identification of variants in the mitochondrial lysine‐tRNA (MT‐TK) gene in myoclonic epilepsy—pathogenicity evaluation and structural characterization by in silico approach
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DOI: 10.1002/jcb.26857
Abstract: Variations in mitochondrial genes have an established link with myoclonic epilepsy. In the present study we evaluated the nucleotide sequence of MT‐TK gene of 52 individuals from 12 unrelated families and reported three variations in… read more here.
Keywords: silico; myoclonic epilepsy; pathogenicity; trna ... See more keywords
In vivo and in silico screening for antimicrobial compounds from cyanobacteria
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DOI: 10.1002/mbo3.1268
Abstract: Due to the emerging rise of multi‐drug resistant bacteria, the discovery of novel antibiotics is of high scientific interest. Through their high chemodiversity of bioactive secondary metabolites, cyanobacteria have proven to be promising microorganisms for… read more here.
Keywords: silico screening; silico; vivo silico; screening antimicrobial ... See more keywords
In Silico and In Vitro Considerations of Keratinocyte Nuclear Receptor Protein Structural Order for Improving Experimental Analysis.
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DOI: 10.1007/7651_2019_240
Abstract: Nuclear receptors (NR) regulate gene expression critical in keratinocyte replication and differentiation. In addition to a ligand-binding domain, NR like other transcription factor families have a DNA-binding domain that must attain a particular conformation for… read more here.
Keywords: order; keratinocyte nuclear; silico; considerations keratinocyte ... See more keywords
PlasmidFinder and In Silico pMLST: Identification and Typing of Plasmid Replicons in Whole-Genome Sequencing (WGS).
Sign Up to like & getrecommendations! Published in 2020 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-9877-7_20
Abstract: PlasmidFinder and in silico plasmid multiLocus sequence typing (pMLST) are two easy-to-use web tools for detection and characterization of plasmid sequences in whole-genome sequencing (WGS) data from Enterobacteriaceae. These tools have been adopted worldwide and… read more here.
Keywords: whole genome; plasmidfinder; silico; plasmidfinder silico ... See more keywords