Synthesis, Biological Evaluation and In Silico Computational Studies of 7-Chloro-4-(1H-1,2,3-triazol-1-yl)quinoline Derivatives: Search for New Controlling Agents against Spodoptera frugiperda (Lepidoptera: Noctuidae) Larvae

2019 ◽  
Vol 67 (33) ◽  
pp. 9210-9219 ◽  
Author(s):  
Doris Natalia Rosado-Solano ◽  
Mario Alberto Barón-Rodríguez ◽  
Pedro Luis Sanabria Florez ◽  
Luz Karime Luna-Parada ◽  
Carlos Eduardo Puerto-Galvis ◽  
...  
Keyword(s):  
Spodoptera Frugiperda ◽  
In Silico ◽  
Biological Evaluation ◽  
Computational Studies ◽  
Quinoline Derivatives ◽  
Lepidoptera Noctuidae

scholarly journals In silico mining of micro-RNAs from Spodoptera frugiperda (Smith) (Lepidoptera: Noctuidae)

2014 ◽  
Vol 13 (1) ◽  
pp. 32-43
Author(s):  
Asokan R. ◽  
K. Roopa H. ◽  
B. Rebijith K. ◽  
H. Ranjitha H. ◽  
K. Krishna Kumar N.
Keyword(s):  
Spodoptera Frugiperda ◽  
In Silico ◽  
Micro Rnas ◽  
Lepidoptera Noctuidae ◽  
In Silico Mining

scholarly journals Eco-Friendly Synthesis, Biological Evaluation, and In Silico Molecular Docking Approach of Some New Quinoline Derivatives as Potential Antioxidant and Antibacterial Agents

2021 ◽  
Vol 9 ◽  
Author(s):  
Ahmed M. El-Saghier ◽  
Mohamed El-Naggar ◽  
Abdel Haleem M. Hussein ◽  
Abu-Bakr A. El-Adasy ◽  
M. Olish ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
In Silico ◽  
Antibacterial Agents ◽  
Dna Gyrase ◽  
Biological Evaluation ◽  
Quinoline Derivatives ◽  
One Pot ◽  
Solvent Free Conditions

A new series of quinoline derivatives 5–12 were efficiently synthesized via one-pot multicomponent reaction (MCR) of resorcinol, aromatic aldehydes, β-ketoesters, and aliphatic/aromatic amines under solvent-free conditions. All products were obtained in excellent yields, pure at low-cost processing, and short time. The structures of all compounds were characterized by means of spectral and elemental analyses. In addition, all the synthesized compounds 5–12 were in vitro screened for their antioxidant and antibacterial activity. Moreover, in silico molecular docking studies of the new quinoline derivatives with the target enzymes, human NAD (P)H dehydrogenase (quinone 1) and DNA gyrase, were achieved to endorse their binding affinities and to understand ligand–enzyme possible intermolecular interactions. Compound 9 displayed promising antioxidant and antibacterial activity, as well as it was found to have the highest negative binding energy of -9.1 and -9.3 kcal/mol for human NAD (P)H dehydrogenase (quinone 1) and DNA gyrase, respectively. Further, it complied with the Lipinski’s rule of five, Veber, and Ghose. Therefore, the quinoline analogue 9 could be promising chemical scaffold for the development of future drug candidates as antioxidant and antibacterial agents.

Novel isoniazid-spirooxindole derivatives: design, synthesis, biological evaluation, in silico ADMET prediction and computational studies

2020 ◽  
Vol 1222 ◽  
pp. 128881 ◽  
Author(s):  
Mayuri A. Borad ◽  
Divya J. Jethava ◽  
Manoj N. Bhoi ◽  
Chirag N. Patel ◽  
Himanshu A. Pandya ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
Computational Studies ◽  
Design Synthesis ◽  
In Silico Admet

Novel Thiazole-Based Thiazolidinones as Potent Anti-infective Agents: In silico PASS and Toxicity Prediction, Synthesis, Biological Evaluation and Molecular Modelling

2020 ◽  
Vol 23 (2) ◽  
pp. 126-140 ◽  
Author(s):  
Christophe Tratrat
Keyword(s):  
In Silico ◽  
Antimicrobial Agents ◽  
Target Identification ◽  
Biological Evaluation ◽  
Microbial Infection ◽  
Toxicity Prediction ◽  
Discovery Studio ◽  
Bacteria And Fungi ◽  
Multiple Drugs ◽  
Antibacterial And Antifungal

Aims and Objective: The infectious disease treatment remains a challenging concern owing to the increasing number of pathogenic microorganisms associated with resistance to multiple drugs. A promising approach for combating microbial infection is to combine two or more known bioactive heterocyclic pharmacophores in one molecular platform. Herein, the synthesis and biological evaluation of novel thiazole-thiazolidinone hybrids as potential antimicrobial agents were dissimilated. Materials and Methods: The preparation of the substituted 5-benzylidene-2-thiazolyimino-4- thiazolidinones was achieved in three steps from 2-amino-5-methylthiazoline. All the compounds have been screened in PASS antibacterial activity prediction and in a panel of bacteria and fungi strains. Minimum inhibitory concentration and minimum bacterial concentration were both determined by microdilution assays. Molecular modeling was conducted using Accelrys Discovery Studio 4.0 client. ToxPredict (OPEN TOX) and ProTox were used to estimate the toxicity of the title compounds. Results: PASS prediction revealed the potentiality antibacterial property of the designed thiazolethiazolidinone hybrids. All tested compounds were found to kill and to inhibit the growth of a vast variety of bacteria and fungi, and were more potent than the commercial drugs, streptomycin, ampicillin, bifomazole and ketoconazole. Further, in silico study was carried out for prospective molecular target identification and revealed favorable interaction with the target enzymes E. coli MurB and CYP51B of Aspergillus fumigatus. Toxicity prediction revealed that none of the active compounds was found toxic. Conclusion: Substituted 5-benzylidene-2-thiazolyimino-4-thiazolidinones, endowing remarkable antibacterial and antifungal properties, were identified as a novel class of antimicrobial agents and may find a potential therapeutic use to eradicate infectious diseases.

scholarly journals Exigências térmicas e estimativa do número de gerações dos biótipos "milho" e "arroz" de Spodoptera frugiperda

2005 ◽  
Vol 40 (4) ◽  
pp. 329-335 ◽  
Author(s):  
Gustavo Rossato Busato ◽  
Anderson Dionei Grützmacher ◽  
Mauro Silveira Garcia ◽  
Fabrizio Pinheiro Giolo ◽  
Moisés João Zotti ◽  
...  
Keyword(s):  
Spodoptera Frugiperda ◽  
Rio Grande ◽  
Rio Grande Do Sul ◽  
Lepidoptera Noctuidae

O objetivo deste trabalho foi avaliar o efeito da temperatura sobre a biologia dos biótipos "milho" e "arroz" de Spodoptera frugiperda (J.E. Smith, 1797) (Lepidoptera: Noctuidae) e estimar o número de gerações por ano em laboratório e campo. Foram coletadas lagartas de quatro populações de S. frugiperda no Estado do Rio Grande do Sul, identificadas eletroforeticamente como os biótipos "milho" e "arroz", em áreas isoladas, distanciadas entre si em mais de 300 km, produtoras de milho e arroz irrigado e em áreas adjacentes, que produzem milho e arroz irrigado lado a lado. A temperatura mais adequada para o desenvolvimento dos dois biótipos foi 25ºC. Em laboratório, podem ser obtidas 11,0 e 11,3 gerações ano-1 do biótipo "milho" proveniente de áreas isoladas e adjacentes, respectivamente. Foram estimadas 12,1 gerações ano-1 do biótipo "arroz" quando proveniente de áreas isoladas e 12,2 gerações ano-1 quando proveniente de áreas adjacentes. Em campo, estimou-se a ocorrência de 8,3 e 6,1 gerações ano-1 do biótipo "milho", respectivamente, em áreas isoladas e áreas adjacentes e 8,4 e 7,0 gerações ano-1 do biótipo "arroz", respectivamente, em áreas isoladas e áreas adjacentes. Em áreas adjacentes, o biótipo "arroz" apresenta uma geração a mais ao longo de um ano em relação ao biótipo "milho".

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