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
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
Sign Up to like & getrecommendations! Published in 2022 at "Birth Defects Research"
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
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Biochemical and Molecular Toxicology"
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
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Cellular Biochemistry"
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.
Sign Up to like & getrecommendations! Published in 2019 at "Methods in molecular biology"
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
Computational modeling and in-vitro/in-silico correlation of phospholipid-based prodrugs for targeted drug delivery in inflammatory bowel disease
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-017-0079-5
Abstract: Targeting drugs to the inflamed intestinal tissue(s) represents a major advancement in the treatment of inflammatory bowel disease (IBD). In this work we present a powerful in-silico modeling approach to guide the molecular design of… read more here.
Keywords: bowel disease; inflammatory bowel; silico; pla2 ... See more keywords
PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity.
Sign Up to like & getrecommendations! Published in 2021 at "Molecular diversity"
DOI: 10.1007/s11030-021-10350-z
Abstract: Hypertension is a medical condition that affects millions of people worldwide. Despite the high efficacy of the current antihypertensive drugs, they are associated with serious side effects. Peptides constitute attractive options for chemical therapy against… read more here.
Keywords: silico; ptml mlp; ptml modeling; antihypertensive activity ... See more keywords
Potential antiviral properties of antiplatelet agents against SARS-CoV-2 infection: an in silico perspective
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Thrombosis and Thrombolysis"
DOI: 10.1007/s11239-021-02558-5
Abstract: SARS-CoV-2 represents the causative agent of the current pandemic (COVID-19). The drug repurposing technique is used to search for possible drugs that can bind to SARS-CoV-2 proteins and inhibit viral replication. In this study, the… read more here.
Keywords: properties antiplatelet; potential antiviral; silico; sars cov ... See more keywords