About: Chemical synthesis, crystal structure, versatile evaluation of their biological activities and molecular simulations of novel pyrithiobac derivatives

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Chemical synthesis, crystal structure, versatile evaluation of their biological activities and molecular simulations of novel pyrithiobac derivatives Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Chemical synthesis, crystal structure, versatile evaluation of their biological activities and molecular simulations of novel pyrithiobac derivatives
Creator	Yang, Haitao Li, Yong-Hong Song, Fu-Hang Song, Guo-Qing Wang, Jian-Guo Zhang, Xiao Fu, Jia-Xin Niu, Cong-Wei Wang, Li-Zhong Wu, Ren-Jun Xiong, Li-Xia Yang, Haijin Yu, Shu-Jing Zhou, Kai-Xuan
source	Elsevier; Medline; PMC
abstract	Abstract Since pyrithiobac (PTB) is a successful commercial herbicide with very low toxicity against mammals, it is worth exploring its derivatives for an extensive study. Herein, a total of 35 novel compounds were chemically synthesized and single crystal of 6–6 was obtained to confirm the molecular structure of this family of compounds. The novel PTB derivatives were fully evaluated against various biological platforms. From the bioassay results, the best AHAS inhibitor 6–22 displayed weaker herbicidal activity but stronger anti-Candida activity than PTB did. For plant pathogenic fungi, 6–26 showed excellent activity at 50 mg/L dosage. Preliminary insecticidal activity and antiviral activity were also observed for some title compounds. Strikingly, 6–5 exhibited a promising inhibitory activity against SARS-CoV Mpro with IC 50 of 4.471 μM and a low cellular cytotoxicity against mammalian 293 T cells. Based on the results of molecular modeling, HOMO-1 was considered to be a factor that affects AHAS inhibition and a possible binding mode of 6–5 with SARS-CoV Mpro was predicted. This is the first time that PTB derivatives have been studied as biological agents other than herbicides. The present research hence has suggested that more attentions should be paid to compounds belonging to this family to develop novel agrochemicals or medicines.
has issue date	2019-04-01(xsd:dateTime)
bibo:doi	10.1016/j.ejmech.2019.02.002
bibo:pmid	30784880
has license	els-covid
sha1sum (hex)	bdda4bba7ea376d1c23c3704fc09680015cb111c
schema:url	https://doi.org/10.1016/j.ejmech.2019.02.002
resource representing a document's title	Chemical synthesis, crystal structure, versatile evaluation of their biological activities and molecular simulations of novel pyrithiobac derivatives
has PubMed Central identifier	PMC7111276
has PubMed identifier	30784880
schema:publication	European Journal of Medicinal Chemistry
resource representing a document's body	covid:bdda4bba7ea376d1c23c3704fc09680015cb111c#body_text
is schema:about of	named entity 'inhibition' named entity 'chemically synthesized' named entity 'molecular' covid:arg/bdda4bba7ea376d1c23c3704fc09680015cb111c named entity 'plant pathogenic' named entity 'medicines' named entity 'herbicide' named entity 'molecular structure' named entity 'mode' named entity 'compounds' named entity 'pro' named entity 'cellular' named entity 'Since' named entity 'pro' named entity 'activity' named entity 'agrochemicals' named entity 'single crystal' named entity 'single crystal' named entity 'plant pathogenic' named entity 'molecular structure' named entity 'herbicidal' named entity 'molecular simulations' named entity 'crystal structure' named entity 'insecticidal' named entity 'cytotoxic' named entity 'SARS' named entity 'HOMO' named entity 'crystal structure' named entity 'flash column chromatography' named entity 'Sodium sulfide nonahydrate' named entity 'C. albicans' named entity 'MIC' named entity 'mycelium' named entity 'sulfhydryl group' named entity 'dichloromethane' named entity 'AHAS' named entity 'DFT' named entity 'AHAS' named entity 'insecticides' named entity 'AHAS' named entity 'fungi' named entity 'SARS' named entity 'nucleophile' named entity 'AHAS' named entity 'methylsulfonyl' named entity 'SARS' named entity 'lower concentration' named entity 'Brassica campestris' named entity 'hydrogen bonds' named entity 'MIC' named entity 'efficacies' named entity 'LUMO' named entity 'bioactivities' named entity 'molecular orbital' named entity 'Bruker' named entity 'sulfur atom' named entity 'Candida' named entity 'positive control' named entity 'dicotyledonous' named entity 'pesticide' named entity 'chemical shift' named entity 'HOMO' named entity 'DMSO' named entity 'enzyme' named entity 'conformation' named entity 'tetrahydrofuran' named entity 'herbicidal' named entity 'inhibitory activity'

Faceted Search & Find service v1.13.91 as of Mar 24 2020

Alternative Linked Data Documents: Sponger | ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3229 as of Jul 10 2020, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (94 GB total memory)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2025 OpenLink Software