scholarly journals Antibiofilm activity and molecular docking studies of bioactive secondary metabolites from endophytic fungus Aspergillus nidulans on oral Candida albicans

2018 ◽  
Keyword(s):  
Candida Albicans ◽  
Molecular Docking ◽  
Secondary Metabolites ◽  
Aspergillus Nidulans ◽  
Endophytic Fungus ◽  
Docking Studies ◽  
Antibiofilm Activity ◽  
Molecular Docking Studies ◽  
Bioactive Secondary Metabolites ◽  
Oral Candida

scholarly journals Synthesis, Molecular Docking Studies and Antifungal Activity Evaluation of New Thiazolyl-methylen-1,3,4-oxadiazolines as Potential Lanosterol 14a-demethylase Inhibitors

2019 ◽  
Vol 70 (10) ◽  
pp. 3522-3526
Author(s):  
Smaranda Oniga ◽  
Catalin Araniciu ◽  
Gabriel Marc ◽  
Livia Uncu ◽  
Mariana Palage ◽  
...  
Keyword(s):  
Candida Albicans ◽  
Molecular Docking ◽  
Antifungal Activity ◽  
Active Site ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Activity Evaluation ◽  
Lanosterol Demethylase ◽  
Target Enzyme

Considering the well-established antifungal activity of azole compounds, a new series of thiazolyl-methylen-1,3,4-oxadiazolines derivatives were designed and synthesized as lanosterol-demethylase inhibitors. The final compounds were screened for antifungal activity against the Candida albicans ATCC 90028 strain. Molecular docking studies were performed to investigate the interaction modes between the compounds and the active site of lanosterol 14a-demethylase, which is a target enzyme for anticandidal azoles. Theoretical ADME predictions were also calculated for the final compounds 5a-h.

scholarly journals Larvicidal and Oviposition Activity of Against Vector Aedes Aegypti and Molecular Docking Studies of Metabolites from the Crude Extract of the Endophytic Fungus Aspergillus Sp. Isolated from Bertholletia Excelsa Humn. & Bonpl.

2021 ◽  
Author(s):  
Inana F. Araújo ◽  
Victor Hugo Marinho ◽  
Iracirema S Sena ◽  
Jhone Curti ◽  
Ryan S. Ramos ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Aedes Aegypti ◽  
Larvicidal Activity ◽  
Crude Extract ◽  
Endophytic Fungus ◽  
Docking Studies ◽  
Resistant Bacteria ◽  
Bertholletia Excelsa ◽  
Molecular Docking Studies ◽  
Biological Potential

Abstract This work showed the crude extract of the endophytic fungus Aspergillus sp, isolated from the almonds of Bertholletia excelsa Humn & Bonlp collected in the Brazilian Amazon, oviposition deterrent, and larvicidal activity of against Aedes aegypti. In the oviposition deterrence test was observed that females able to lay eggs preferred the control oviposition sites (46.6%), suggesting the extract also could repel the oviposition. Futhermore, the extract showed larvicidal activity with LC50 26.86 µg/mL at 24 hours and 18.75 µg/mL at 48 hours. Molecular docking studies were carried out to elucidate the mechanism of action of the compounds identified against the enzyme acetylcholinesterase. The compound Aspergillol B was a potent larvicide with potential for inhibition for the acetylcholinesterase enzyme (-7.74 Kcal/mol). These unprecedented results reported indicate that the secondary metabolites obtained from crude extract of Aspergillus sp. present useful biological potential against vectors of public health importance and antibiotic-resistant bacteria.

Spectroscopic, Structural, DFT and Molecular Docking Studies on Novel Cocrystal Salt Hydrate of Chromotropic Acid and Its Antibiofilm Activity

2020 ◽  
Vol 46 (1) ◽  
pp. 353-364
Author(s):  
Syed Sibte Asghar Abidi ◽  
Utsav Garg ◽  
Yasser Azim ◽  
Mahboob Alam ◽  
Abhishek Kumar Gupta ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Chromotropic Acid ◽  
Antibiofilm Activity ◽  
Salt Hydrate ◽  
Molecular Docking Studies

scholarly journals Synthesis, Molecular Docking Studies and Antifungal Activity Evaluation of New Thiazolyl-methylen-1,3,4-oxadiazolines as Potential Lanosterol 14a-demethylase Inhibitors

2019 ◽  
Vol 70 (10) ◽  
pp. 3522-3526
Keyword(s):  
Candida Albicans ◽  
Molecular Docking ◽  
Antifungal Activity ◽  
Active Site ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Activity Evaluation ◽  
Lanosterol Demethylase ◽  
Target Enzyme

Considering the well-established antifungal activity of azole compounds, a new series of thiazolyl-methylen-1,3,4-oxadiazolines derivatives were designed and synthesized as lanosterol-demethylase inhibitors. The final compounds were screened for antifungal activity against the Candida albicans ATCC 90028 strain. Molecular docking studies were performed to investigate the interaction modes between the compounds and the active site of lanosterol 14a-demethylase, which is a target enzyme for anticandidal azoles. Theoretical ADME predictions were also calculated for the final compounds 5a-h. Keywords: Thiazolyl-methylen-1,3,4-oxadiazolines, Candida albicans, lanosterol 14a-demethylase

Homology Modeling of Mus Musculus CDK5 and Molecular Docking Studies with Flavonoids

2017 ◽  
Vol 9 (6) ◽  
Author(s):  
Sowmya Suri ◽  
Rumana Waseem ◽  
Seshagiri Bandi ◽  
Sania Shaik
Keyword(s):  
Molecular Docking ◽  
3D Model ◽  
Structural Features ◽  
Docking Studies ◽  
Amino Acid Residues ◽  
Cyclin Dependent Kinase ◽  
Ligand Complex ◽  
Ligand Interaction ◽  
Molecular Docking Studies ◽  
Cyclin Dependent Kinase 5

A 3D model of Cyclin-dependent kinase 5 (CDK5) (Accession Number: Q543f6) is generated based on crystal structure of P. falciparum PFPK5-indirubin-5-sulphonate ligand complex (PDB ID: 1V0O) at 2.30 Å resolution was used as template. Protein-ligand interaction studies were performed with flavonoids to explore structural features and binding mechanism of flavonoids as CDK5 (Cyclin-dependent kinase 5) inhibitors. The modelled structure was selected on the basis of least modeler objective function. The model was validated by PROCHECK. The predicted 3D model is reliable with 93.0% of amino acid residues in core region of the Ramachandran plot. Molecular docking studies with flavonoids viz., Diosmetin, Eriodictyol, Fortuneletin, Apigenin, Ayanin, Baicalein, Chrysoeriol and Chrysosplenol-D with modelled protein indicate that Diosmetin is the best inhibitor containing docking score of -8.23 kcal/mol. Cys83, Lys89, Asp84. The compound Diosmetin shows interactions with Cys83, Lys89, and Asp84.

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