In silico investigation of catechol-based sensitizers for type II dye sensitized solar cells (DSSCs)
Sign Up to like & getrecommendations! Published in 2021 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2020.120233
Abstract: Abstract A series of catechol-based sensitizers, Cat-I to Cat-XV, for a possible application in type II DSSCs is presented. The electronic structures and excited state properties of free and bound to (TiO2)9 dyes have been… read more here.
Keywords: catechol based; silico investigation; investigation catechol; electron ... See more keywords
An in silico investigation of the effect of bolus properties on TMJ loading during mastication.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the mechanical behavior of biomedical materials"
DOI: 10.1016/j.jmbbm.2021.104836
Abstract: Mastication is the motor task with the highest muscle activations of the jaw region, potentially leading to high temporomandibular joint (TMJ) loading. Since increased loading of the TMJ is associated with temporomandibular disorders (TMD), TMJ… read more here.
Keywords: silico investigation; tmj loading; effect bolus; tmj ... See more keywords
In-silico investigation of optical, thermal and electronic properties for 4-n-alkoxy benzoic acid series (nOBA; n = 1–8)
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2019.111672
Abstract: Abstract The homologous series of 4-n-alkoxy benzoic acid (nOBA) has been chosen to study the variation of electro-optical properties, global reactivity descriptors and thermal properties with the homologous number using density functional based calculations at… read more here.
Keywords: alkoxy benzoic; homologous number; investigation optical; series ... See more keywords
In Silico Investigation on KAR Signaling Reveals the Significant Dynamic Change of Its Receptor's Structure
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00004
Abstract: Karrikins (KARs) have been identified as a class of smoke-derived plant growth regulators widely functioning among angiosperms. However, little is known about the mechanism by which these molecules trigger the relevant signal transduction. In this… read more here.
Keywords: silico investigation; kar signaling; reveals significant; signaling reveals ... See more keywords
In silico investigation of Alsin RLD conformational dynamics and phosphoinositides binding mechanism
Sign Up to like & getrecommendations! Published in 2022 at "PLoS ONE"
DOI: 10.1371/journal.pone.0270955
Abstract: Alsin is a protein known for its major role in neuronal homeostasis and whose mutation is associated with early-onset neurodegenerative diseases. It has been shown that its relocalization from the cytoplasm to the cell membrane… read more here.
Keywords: alsin rld; silico investigation; alsin; conformational dynamics ... See more keywords
An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4
Sign Up to like & getrecommendations! Published in 2020 at "Brazilian Journal of Pharmaceutical Sciences"
DOI: 10.1590/s2175-97902020000117420
Abstract: Dengue fever has emerged as a big threat to human health since the last decade owing to high morbidity with considerable mortalities. The proposed study aims at the in silico investigation of the inhibitory action… read more here.
Keywords: dengue virus; non structural; silico investigation; denv4 ns1 ... See more keywords
In silico investigation of molecular networks linking gastrointestinal diseases, malnutrition, and sarcopenia
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Nutrition"
DOI: 10.3389/fnut.2022.989453
Abstract: Malnutrition is a common primary or secondary complication in gastrointestinal diseases. The patient’s nutritional status also influences muscle mass and function, which can be impaired up to the degree of sarcopenia. The molecular interactions in… read more here.
Keywords: gastrointestinal diseases; silico investigation; malnutrition; investigation molecular ... See more keywords
In Vitro and In Silico Investigation of Diterpenoid Alkaloids Isolated from Delphinium chitralense
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27144348
Abstract: This study reports the isolation of three new C20 diterpenoid alkaloids, Chitralinine A–C (1–3) from the aerial parts of Delphinium chitralense. Their structures were established on the basis of latest spectral techniques and single crystal… read more here.
Keywords: diterpenoid alkaloids; delphinium chitralense; vitro silico; silico investigation ... See more keywords
In-Vitro and In-Silico Investigation for the Spent-Coffee Bioactive Phenolics as a Promising Aflatoxins Production Inhibitor
Sign Up to like & getrecommendations! Published in 2023 at "Toxins"
DOI: 10.3390/toxins15030225
Abstract: Aflatoxin, is a naturally occurring polyketide generated by Aspergillus flavus via biosynthetic pathways, including polyketide synthase (PKS) and non-ribosomal enzymes. The in vitro analysis supported by molecular dynamics (MD) techniques was used to examine the… read more here.
Keywords: spent coffee; coffee; silico investigation; investigation spent ... See more keywords
In Vitro and In Silico Investigation of some Type II TA Genes in H. Pylori.
Sign Up to like & getrecommendations! Published in 2022 at "Clinical laboratory"
DOI: 10.7754/clin.lab.2021.211002
Abstract: BACKGROUND In addition to antibiotic resistance, the entry of Helicobacter pylori into the persistence phase leads to recurrent and chronic infections, as well as the development of antibiotic resistance in persister cells. METHODS In this… read more here.
Keywords: yafq dinj; investigation type; silico investigation; toxin ... See more keywords