Computational studies to identify the common type‐I and type‐II inhibitors against the CDK8 enzyme
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Cellular Biochemistry"
DOI: 10.1002/jcb.30209
Abstract: In this study, multicomplex‐based pharmacophore modeling was conducted on the structural proteome of the two states of CDK8 protein, that is, DMG‐in and out. Three pharmacophores having six, five, and four features were selected as… read more here.
Keywords: common type; studies identify; type type; identify common ... See more keywords
Synthesis, computational studies and biological evaluation of new 1-acetyl-3-aryl thiourea derivatives as potent cholinesterase inhibitors
Sign Up to like & getrecommendations! Published in 2017 at "Medicinal Chemistry Research"
DOI: 10.1007/s00044-017-1829-6
Abstract: A new series of 1-acetyl-3-aryl thioureas (3f1–15) was synthesized by the reaction of acetyl isothiocyanate with a variety of suitably substituted aromatic anilines. The acetyl isothiocyanate was freshly prepared by reaction of corresonding acid chloride… read more here.
Keywords: inhibitor; acetyl; acetylcholinesterase; acetyl aryl ... See more keywords
Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04785-2
Abstract: DFT calculations were performed to study the nanostructures obtained by the multifunctionalization of one and two acetylsalicylic acid radicals on fullerene ylide. The increase in the number of aspirin molecules functionalized on fullerene ylide increases… read more here.
Keywords: multifunctionalization; optical properties; acetylsalicylic acid; computational studies ... See more keywords
In vitro and computational studies of natural products related to perezone as anti-neoplastic agents.
Sign Up to like & getrecommendations! Published in 2020 at "Biochimie"
DOI: 10.1016/j.biochi.2020.03.003
Abstract: Many natural phyto-products as perezone (Per) exhibit anti-cancer activities. Using experimental and computational studies, it was described that Poly ADP-ribose polymerase 1(PARP-1) inhibition and the induction of oxidative stress state explain the pro-apoptotic activity of… read more here.
Keywords: cell; computational studies; cancer; products related ... See more keywords
Reviewing computational studies of defect formation and behaviors in carbon fiber structural units
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110477
Abstract: Abstract Solid-state carbon materials, such as graphite and graphene, are at the forefront of materials research because of their unique electronic, vibrational, and mechanical properties, leading to a broad range of potential and realized applications.… read more here.
Keywords: computational studies; carbon fiber; structural units; studies defect ... See more keywords
Computational studies on N-phenyl pyrrole derivatives as MmpL3 inhibitors in Mycobacterium tuberculosis
Sign Up to like & getrecommendations! Published in 2019 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2018.11.007
Abstract: The fight against tuberculosis (TB) is a time immemorial one and the emergence of new drug resistant strains of Mycobacterium tuberculosis keeps throwing new challenges to the scientific community immersed in finding mechanisms to control… read more here.
Keywords: mmpl3 inhibitors; phenyl pyrrole; tuberculosis; computational studies ... See more keywords
Discovery and computational studies of 2-phenyl-benzoxazole acetamide derivatives as promising P2Y14R antagonists with anti-gout potential.
Sign Up to like & getrecommendations! Published in 2021 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2021.113933
Abstract: The P2Y14 nucleotide receptor, a subtype of P2Y receptors, is implicated in many human inflammatory diseases. Based on the identification of favorable residues of two screening hits in the almost symmetrical P2Y14 binding domain, we… read more here.
Keywords: benzoxazole acetamide; p2y14r antagonists; computational studies; phenyl benzoxazole ... See more keywords
Computational studies of a series of 2-substituted phenyl-2-oxo-, 2-hydroxyl- and 2-acylloxyethylsulfonamides as potent anti-fungal agents
Sign Up to like & getrecommendations! Published in 2020 at "Heliyon"
DOI: 10.1016/j.heliyon.2020.e03724
Abstract: Botrytis Cinerea is a plant pathogen that affect a large number of plant species like tomatoes, Lettuce, Grapes, and Strawberries among others. Sulfonamides are widely used in pharmaceutical industries as anti-cancer, anti-inflammatory and anti-viral agents.… read more here.
Keywords: series substituted; compound; computational studies; studies series ... See more keywords
Computational studies on Ni-catalyzed C−O bond activation of esters
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Organometallic Chemistry"
DOI: 10.1016/j.jorganchem.2018.01.019
Abstract: Abstract Ni-catalyzed C−O bond activation of esters provides an unprecedented synthetic approach to utilize esters. To understand the mechanistic details of the Ni-catalyzed C−O bond activation, computational chemists have dedicated remarkable efforts to elucidate the… read more here.
Keywords: activation esters; bond; bond activation; computational studies ... See more keywords
Carbon-carbon bonds with CO2: Insights from computational studies
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Organometallic Chemistry"
DOI: 10.1016/j.jorganchem.2018.02.020
Abstract: Abstract In this mini-review, we provide an overview of recent computational studies on homogeneous transition metal-catalyzed carbon-carbon bond formation with CO2. We cover substitution and addition reactions involving different metals (mainly Ni, Rh, Cu) and… read more here.
Keywords: carbon bonds; bonds co2; carbon; bond formation ... See more keywords
Pharmacokinetic profile of bilberry anthocyanins in rats and the role of glucose transporters: LC–MS/MS and computational studies
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Pharmaceutical and Biomedical Analysis"
DOI: 10.1016/j.jpba.2017.04.042
Abstract: HIGHLIGHTSA LC‐ESI–MS method for anthocyanins identification and quantitation in plasma was set‐up and validated.15 bilberry anthocyanins behave differently in term of bioavailability and both the aglycone and the sugar moiety affect the PK profile.Such different… read more here.
Keywords: absorption; bioavailability; glucose transporters; role glucose ... See more keywords