Consulta: subjectFacets:"Molecular docking"
Registros recuperados: 8
Data/hora: 09/06/2024 01:26:59

Antimicrobial and molecular interaction studies on derivatives of curcumin against Streptococcus pneumoniae which caused pneumonia
Provedor de dados: 69
Autores: Li,Liang-Mei; Li,Jun; Zhang,Xiu-Ying.
Background: The antimicrobial properties and molecular interaction analysis of curcumin and its derivatives against three different strains of Streptococcus pneumoniae (Penicillin-susceptible, Penicillin-intermediate and Penicillin-resistant) are studied. Results: These properties were analyzed based on the measurement of the inhibition zone, minimum inhibitory concentration (MIC), and rate of kill revealed that curcumin monoglucoside, curcumin diglucoside and curcumin possessed strong antimicrobial properties even on the Penicillin-resistant strains. Additionally, the molecular docking simulation analyses against Penicillin Binding Protein of S. pneumoniae also confirm that these compounds docked at the active site of the enzyme. Further, the molecular...
Tipo: Journal article
Palavras-chave: Antimicrobial; Curcumin; MIC; Molecular docking; Penicillin-resistant.
Ano: 2016
URL: http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-34582016000100002

Cell Division in genus Corynebacterium: protein-protein interaction and molecular docking of SepF and FtsZ in the understanding of cytokinesis in pathogenic species
Provedor de dados: 42
Autores: OLIVEIRA JR,ALBERTO F.; FOLADOR,EDSON L.; GOMIDE,ANNE C.P.; GOES-NETO,ARISTÓTELES; AZEVEDO,VASCO A.C.; WATTAM,ALICE R.
ABSTRACT The genus Corynebacterium includes species of great importance in medical, veterinary and biotechnological fields. The genus-specific families (PLfams) from PATRIC have been used to observe conserved proteins associated to all species. Our results showed a large number of conserved proteins that are associated with the cellular division process. Was not observe in our results other proteins like FtsA and ZapA that interact with FtsZ. Our findings point that SepF overlaps the function of this proteins explored by molecular docking, protein-protein interaction and sequence analysis. Transcriptomic analysis showed that these two (Sepf and FtsZ) proteins can be expressed in different conditions together. The work presents novelties on molecules...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Cell division; Corynebacterium; FtsZ; SepF; Molecular docking.
Ano: 2018
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652018000502179

In Silico Target Identification and Validation for Antioxidant and Anti-inflammatory Activity of Selective Phytochemicals.
Provedor de dados: 52
Autores: Rana,Shikha; Dixit,Savita; Mittal,Alok.
Abstract Phytochemicals present in plant extract include a number of biological active compounds which have shown promising antioxidant and anti-inflammatory activities in many animal studies. Present knowledge about the biochemical interactions of these compounds present in phytochemical extracts and target enzymes or proteins responsible for antioxidant and anti-inflammatory activity is limited. Present work is an attempt to identify and validate possible biological targets as enzymes or proteins involved in these targeted studies using molecular docking as computational method. IMPPAT: Indian Medicinal Plants, Photochemistry and Therapeutics (a curated database) has been used to retrieve various phytochemicals derived from selected plants which includes...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Target identification and validation; Phytochemicals; Antioxidant activity; Anti-inflammatory activity; Molecular docking.
Ano: 2019
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132019000100431

Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's disease
Provedor de dados: 60
Autores: Yar,Muhammad; Arshad,Muhammad; Farooq,Ariba; Gilani,Mazhar Amjad; Ayub,Khurshid; Ejaz,Asma; Kumar,Anupriya; Ninomiya,Ichiya.
Alzheimer's disease (AD) is a fast growing neurodegenerative disorder of the central nervous system and anti-oxidants can be used to help suppress the oxidative stress caused by the free radicals that are responsible for AD. A series of selected synthetic indole derivatives were biologically evaluated to identify potent new antioxidants. Most of the evaluated compounds showed significant to modest antioxidant properties (IC50 value 399.07 140.0±50 µM). Density Functional Theory (DFT) studies were carried out on the compounds and their corresponding free radicals. Differences in the energy of the parent compounds and their corresponding free radicals provided a good justification for the trend found in their IC50 values. In silico, docking of compounds into...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Alzheimer's disease; Antioxidant compounds; Chronic diseases; Density Functional Theory; Molecular docking; Computational studies; DPPH assay; Indole derivatives; Acetylcholinesterase (AChE); Butyrylcholinesterase (BChE).
Ano: 2015
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502015000100053

In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei
Provedor de dados: 60
Autores: Ammar,Ouahab.
ABSTRACT In-silico study was performed to find the pharmacodynamics, toxicity profiles and biological activities of three phytochemicals isolated from Limoniastrum feei (Plumbagenaceae). Online pharmacokinetic tools were used to estimate the potential of Quercetin, kaempferol-3-O-β-D-glucopyranoside (astragalin) and quercitin-7-O-β-D-glucopyranoside as specific drugs. Then the prediction of potential targets of these compounds were investigated using PharmMapper. Auto-Dock 4.0 software was used to investigate the different interactions of these compounds with the targets predicted earlier. The permeability of quercetin was found within the range stated by Lipinski ׳s rule of five. Hematopoietic prostaglandin (PG) D synthase (HPGDS), farnesyl diphosphate...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Limoniastrum feei/pharmacokinetics; Limoniastrum feei/biological activity; Quercetin; Astragalin; Quercetin 7; Medicinal plants; Molecular docking.
Ano: 2017
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502017000300606

Synthesis of new 2-{2,3-dihydro-1,4-benzodioxin-6-yl[(4-methylphenyl) sulfonyl]amino}-N-(un/substituted-phenyl)acetamides as α-glucosidase and acetylcholinesterase inhibitors and their in silico study
Provedor de dados: 60
Autores: Abbasi,Muhammad Athar; Riaz,Sajid; Rehman,Aziz-ur-; Siddiqui,Sabahat Zahra; Shah,Syed Adnan Ali; Ashraf,Muhammad; Lodhi,Muhammad Arif; Khan,Farman Ali.
The aim of the present research work was to investigate the enzyme inhibitory potential of some new sulfonamides having benzodioxane and acetamide moieties. The synthesis was started by the reaction of N-2,3-dihydrobenzo[1,4]-dioxin-6-amine (1) with 4-methylbenzenesulfonyl chloride (2) in the presence of 10% aqueous Na2CO3 to yield N-(2,3-dihydrobenzo[1,4]-dioxin-6-yl)-4-methylbenzenesulfonamide (3), which was then reacted with 2-bromo-N-(un/substituted-phenyl)acetamides (6a-l) in DMF and lithium hydride as a base to afford various 2-{2,3-dihydro-1,4-benzodioxin-6-yl[(4-methylphenyl)sulfonyl]amino}-N-(un/substituted-phenyl)acetamides (7a-l). All the synthesized compounds were characterized by their IR and 1H-NMR spectral data along with CHN analysis data....
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Benzodioxane; Acetamide; Spectral analysis; A-Glucosidase; Acetylcholinesterase; Molecular docking.
Ano: 2019
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502019000100518

N-Myristoyltransferases as antileishmanial targets: a piggyback approach with benzoheterocyclic analogues
Provedor de dados: 60
Autores: Junqueira,Luis Otávio; Costa,Marcela Oliveira Legramanti da; Rando,Daniela Gonçales Galasse.
Leishmaniasis is one of the neglected diseases that remain in need for pharmacological alternatives. In this context, N-Myristoyltransferases (NMT) arise as interesting targets to explore since they are involved in the co/post-translational processing of peptides which are responsible for host cell invasion. Studies that consider these enzymes as targets point out the potential of benzoheterocyclic compounds as inhibitors of Candida albicans’s N-myristoyltransferase. Here we applied a combination of comparative binding site analysis and molecular docking studies based on a Piggyback approach in the search for new Leishmania major NMT ligands. Our results revealed that NMT enzymes from both pathogens present enough structural similarity to allow...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: N-myristoyltransferase; Leishmaniasis; Benzofuran; Benzothiazole; Molecular docking; Leishmania major.
Ano: 2019
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502019000100562

Anticonvulsant evaluation of 2-pyrazolines carrying naphthyl moiety: An insight into synthesis and molecular docking study
Provedor de dados: 60
Autores: Nusrat,Birjees; Siddiqui,Nadeem; Sahu,Meeta; Naim,Mohd. Javed; Shahar Yar,Mohammad; Ali,Ruhi; Ozair,Alam.
A series of N-substituted-3-(napthalen-2-yl)-5-substituted phenyl-4,5-dihydropyrazole-1-carbothioamide derivatives (4a-n) were synthesized with the view of structural requirements of pharmacophore for potential anticonvulsant agents. The synthesized compounds were assayed intraperitoneally (i.p.) and subcutaneously (s.c.) in mice against seizures induced by MES and scPTZ methods, respectively.Neurologic deficit was evaluated by rotarod method. Among the tested compounds, 4g, 4i, 4j and 4n emerged as the most active molecule in the MES model at a dose of 30 mg/kg at 0.5h comparable to standardscarbamazepine and phenytoin. In the scPTZ test,4e and 4l were found to be most active compounds at the lowest dose of 30 mg/kg at 0.5h, in the management of the...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Pyrazolines; Anticonvulsants; Molecular docking; Neurotoxicity.
Ano: 2019
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502019000100516