Targeting hepatocellular carcinoma: Synthesis of new pyrazole-based derivatives, biological evaluation, DNA binding, and molecular modeling studies.
Sign Up to like & getrecommendations! Published in 2019 at "Bioorganic chemistry"
DOI: 10.1016/j.bioorg.2019.04.011
Abstract: A new series of pyrazole derivatives was prepared in this work, including pyrazolopyrimidines, pyrazolotriazines, pyrazolylthienopyridines, and 2-(pyrazolylamino)thiazol-4-ones, utilizing 3-amino-5-methyl-1H-pyrazole as a synthetic precursor. Their in vitro anticancer activity was tested on hepatocellular carcinoma cell line,… read more here.
Keywords: hepatocellular carcinoma; molecular modeling; pyrazole; dna ... See more keywords
Spectroscopic and molecular modeling studies of N-(4-(3-methyl-3-phenylcyclobutyl)-3-phenylthiazole-2(3H)-ylidene)aniline by using experimental and density functional methods
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Saudi Chemical Society"
DOI: 10.1016/j.jscs.2015.05.004
Abstract: Abstract In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light… read more here.
Keywords: density functional; molecular modeling; modeling studies; structure ... See more keywords
Synthesis, modeling studies and evaluation of E-stilbene hydrazides as potent anticancer agents
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.07.043
Abstract: Abstract A group of new thermodynamically more stable E -2-styrylbenzohydrazide derivatives ( 5a-i ) were synthesized via palladium catalyzed Mizoroki-Heck reaction conditions. All synthesized compounds were characterized by UV-visible, FT-IR, 1 H NMR, 13 C… read more here.
Keywords: evaluation stilbene; modeling studies; studies evaluation; stilbene hydrazides ... See more keywords
Design, Synthesis, and Molecular Modeling Studies of a Novel Benzimidazole as an Aromatase Inhibitor
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c01497
Abstract: In this study, a series of novel 1,3,4-oxadiazole-benzimidazole derivatives were designed and synthesized. Their cytotoxic activities against five cancer cell lines, including A549, MCF-7, C6, HepG2, and HeLa, were evaluated by the MTT assay. The… read more here.
Keywords: design synthesis; aromatase; synthesis molecular; modeling studies ... See more keywords
Experimental and modeling studies on enhancing the thermodynamic hydrate inhibition performance of monoethylene glycol via synergistic green material
Sign Up to like & getrecommendations! Published in 2021 at "Scientific Reports"
DOI: 10.1038/s41598-021-82056-z
Abstract: This paper presents an experimental and modeling studies on the thermodynamic inhibition effects of the mixture of monoethlyene glycol (MEG) and glycine (Gly) on the carbon dioxide hydrate phase boundary condition. The monoethlyene glycol and… read more here.
Keywords: experimental modeling; inhibition; modeling studies; carbon dioxide ... See more keywords
Molecular modeling studies of 1,2,4-triazine derivatives as novel h-DAAO inhibitors by 3D-QSAR, docking and dynamics simulations
Sign Up to like & getrecommendations! Published in 2018 at "RSC Advances"
DOI: 10.1039/c8ra00094h
Abstract: Human D-amino acid oxidase (h-DAAO) can effectively act on D-serine, which has been actively explored as a novel therapeutic target for treating schizophrenia. In this study, 37 h-DAAO inhibitors based on a 6-hydroxy-1,2,4-triazine-3,5(2H,4H)-dione scaffold were… read more here.
Keywords: molecular modeling; studies triazine; modeling studies; derivatives novel ... See more keywords
Molecular modeling studies on the interactions of aflatoxin B1 and its metabolites with the peripheral anionic site of human acetylcholinesterase
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2018.1475259
Abstract: Abstract Aflatoxins are secondary metabolites of the fungi Aspergillus flavus and A. parasiticus. Among them, aflatoxin B1 (AFB1) is the most frequent type in nature and the most carcinogenic for mammals. It can contaminate many… read more here.
Keywords: peripheral anionic; molecular modeling; anionic site; studies interactions ... See more keywords
Synthesis, cytotoxicity evaluation, and molecular modeling studies of 2,N10-substituted acridones as DNA-intercalating agents
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Research"
DOI: 10.1177/1747519820902674
Abstract: Acridine-based compounds possess anticancer activities by intercalating to DNA. Although they have chemotherapeutic potential, acridine-based compounds are not used to treat cancer. In this study, 2,N10-acridone derivatives are designed and synthesized based on acridone, a… read more here.
Keywords: synthesis cytotoxicity; molecular modeling; modeling studies; cytotoxicity evaluation ... See more keywords
Target Recognition Molecules and Molecular Modeling Studies.
Sign Up to like & getrecommendations! Published in 2017 at "Current topics in medicinal chemistry"
DOI: 10.2174/1568026616666161222100702
Abstract: Targeted delivery systems aim to deliver drugs to their intended site of action and as such they are expected to show more desired effects and less unwanted effects. The system itself is composed of a… read more here.
Keywords: molecular modeling; modeling studies; target recognition; recognition molecules ... See more keywords
Identification of a Prenyl Chalcone as a Competitive Lipoxygenase Inhibitor: Screening, Biochemical Evaluation and Molecular Modeling Studies
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26082205
Abstract: Cyclooxygenase (COX) and lipoxygenase (LOX) are key targets for the development of new anti-inflammatory agents. LOX, which is involved in the biosynthesis of mediators in inflammation and allergic reactions, was selected for a biochemical screening… read more here.
Keywords: lipoxygenase; molecular modeling; chalcone competitive; inhibitor ... See more keywords
Synthesis and molecular modeling studies of 1-benzyl-2-indolinones as selective AChE inhibitors.
Sign Up to like & getrecommendations! Published in 2022 at "Future medicinal chemistry"
DOI: 10.4155/fmc-2022-0139
Abstract: Background: Possible bioisosteres can be developed by replacing the 1-indanone ring (one of three pharmacophore groups) of donepezil with an indoline ring. As H2S donors, thioamide, thiocarbamate and thiourea groups are also critically important. Materials… read more here.
Keywords: synthesis molecular; molecular modeling; modeling studies; benzyl indolinones ... See more keywords