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opennotspecifiedNov 2021View details →

Fig. 2 in Argyrotoxins A-C, a trisubstituted dihydroisobenzofuranone, a tetrasubstituted 2-hydroxyethylbenzamide and a tetrasubstitutedphenyl trisubstitutedbutyl ether produced by Alternaria argyroxiphii, the causal agent of leaf spot on African mahogany trees (Khaya senegalensis)

Fig. 2. Biphenyl probes for the absolute configuration determination to chiral acids by ECD. L = largest group, M = medium size group, S = smallest group.

opennotspecifiedNov 2021View details →

Fig. 5 in Argyrotoxins A-C, a trisubstituted dihydroisobenzofuranone, a tetrasubstituted 2-hydroxyethylbenzamide and a tetrasubstitutedphenyl trisubstitutedbutyl ether produced by Alternaria argyroxiphii, the causal agent of leaf spot on African mahogany trees (Khaya senegalensis)

Fig. 5. UV and ECD spectra (CH3CN) of biphenylamide 1a. Being the spectra recorded on crude mixture, values on vertical axes are on arbitrary units.

Fig. 8 in Furostanol saponins from Asparagus racemosus as potential hypoglycemic agents

Fig. 8. Effect of furoasparoside D (4) and furoasparoside E (5) on blood glucose levels of the STZ-induced diabetic rats. After injecting STZ, animals were treated with either compounds at 100 mg/kg or metformin at 300 mg/kg dose and blood glucose levels were monitored at various time intervals. Shown are the glycemic response curves (a) and incremental AUC at 5 h (b) in diabetic rats after treatment. Data are expressed as the mean ± S.E.M., n = 5. *P <0.05, **P <0.01 relative to diabetic control (DC).

Fig. 4. GLUT4 in Furostanol saponins from Asparagus racemosus as potential hypoglycemic agents

Fig. 4. GLUT4 translocation stimulatory potential of the ethanolic (A001) and butanolic (F004) extracts of A. racemosus in L6-GLUT4myc myotubes. Data are mean ± SEM, n = 4, *P <0.05, **P <0.01, ***P <0.001, ****P <0.0001 compared to control.

Fig. 7 in Furostanol saponins from Asparagus racemosus as potential hypoglycemic agents

Fig. 7. Effect of furoasparoside E (5) and metformin on cell viability of L6 cells. Cells were treated with increasing concentrations of 5 and metformin for 24 h and cytotoxic effect was monitored by MTT assay.

opennotspecifiedMar 2022View details →

Fig. 1. Figure showing the 2D in Geraniol and Citral as potential therapeutic agents targeting the HSP90 activity: An in silico and experimental approach

Fig. 1. Figure showing the 2D structural representation of lemongrass oil components (A–H). Component structures taken from Pubchem database.

opennotspecifiedMar 2022View details →

Fig. 3 in Geraniol and Citral as potential therapeutic agents targeting the HSP90 activity: An in silico and experimental approach

Fig. 3. Pharmacophores of ligands H-bond interactions with receptor binding amino acid residues of human HSP90-ATPase binding with (A) ADP; (B) Geldanamycin; (C) Geraniol; (D) Citral; (E) Geranyl Acetate; (F) Methyl Eugenol; (G) Myrcene; (H) Elemicin.

Fig. 1 in Furostanol saponins from Asparagus racemosus as potential hypoglycemic agents

Fig. 1. Structures of undescribed furostanol saponins, furoasparoside A-E (1–6) isolated from Asparagus racemosus.

Fig. 6 in Furostanol saponins from Asparagus racemosus as potential hypoglycemic agents

Fig. 6. Effect of furoasparoside E (5) on Akt (Ser- 473) phosphorylation (a & b) and AMPK (Thr-172) phosphorylation (c & d) in L6 myotubes. (a and b) Cells we treated overnight with compound 5 (10 μM) with final 3 h in serum free medium and stimulated (Insulin) or not (Basal) with insulin (100 nM or 10 min) and subjected to western analysis. (c and d) Cells were treated overnight with increasing concentrations of furoasparoside E (5) and subjected to western analysis as described in methods section. Shown are representative immunoblots (a and c) and densitometric quantification of phospho-Akt relative to total Akt (b) and phospho-AMPKα relative to total AMPK (d). Results of three independent experiments are presented as mean ± S.E.M. **P <0.01 relative to control condition.

Fig. 9 in Furostanol saponins from Asparagus racemosus as potential hypoglycemic agents

Fig. 9. Effect of furoasparoside E (5) and metformin on blood glucose levels of the db/db mice. Mice were treated daily with compound 5 (100 mg/kg) or metformin (300 mg/kg) for 21 consecutive day and blood glucose levels were monitored daily and OGGT at day 15 and day 21. Shown are the data of body weight (a), blood glucose (b) and glycemic response curve and AUC during OGTT at day 15 (c and d) and day 21 (e and f) in db/db mice during compound 5 treatment. Data are expressed as the mean ± S.E.M., n = 5. *P <0.05 relative to control animals.

opennotspecifiedMar 2022View details →

Fig. 2 in Geraniol and Citral as potential therapeutic agents targeting the HSP90 activity: An in silico and experimental approach

Fig. 2. Docking scores of all screened ligands with HSP90 protein of humans (A), P. falciparum (B) and S. cerevisiae (C) which are showing the minimum free binding affinity (ΔG = kcal/mol).

Fig. 5 in Polyketide-derived macrobrevins from marine macroalga-associated Bacillus amyloliquefaciens as promising antibacterial agents against pathogens causing nosocomial infections

Fig. 5. (A) Molecular docking interfaces of 41-hydroxy-macrobrevin-31-acetate (compound 3) with S. aureus peptide deformylase (SaPDF). 3D docking analysis of the titled macrobrevin analogue (ligand) and S. aureus PDF crystal structure (PDB ID: 1LQW) were conformationally structured (Swiss-Pdb Viewer, SPDBV, version 4.1.0). The primary algorithm used by AutoDock for conformational searching was the Lamarckian Genetic Algorithm (LGA) showing four hydrogen bonds each (displayed as red and bluecoloured lines) in the binding site, whereas USCF Chimera (University of California, San Francisco, ver. 1.11.2) software reinforced the visualizations of the best molecular docking positions of the compound and target protein. The contact residues were shown and labeled by type and number in the background. Compound 3 exhibited least binding energy among the titled compounds. (B) Illustrative representation of 41-hydroxy-macrobrevin-31-acetate (compound 3) forming hydrogen bond interactions with the amino acyl residues in the active site of SaPDF. Compound (3) displayed maximum number of hydrogen bond interactions (GLN141 at 3.118 Å, LYS84 at 3.789 Å and 3.388 Å, and ARG143 at 3.483 Å). (C) Drug-likeness score obtained for the compound (3) with molsoft software. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)

Fig. 4 in Polyketide-derived macrobrevins from marine macroalga-associated Bacillus amyloliquefaciens as promising antibacterial agents against pathogens causing nosocomial infections

Fig. 4. Proposed biosynthesis of 21- membered macrocyclic lactones classified as macrobrevin analogues (1–4) in B. amyloliquefaciens through successive decarboxylative Claisen condensation between acetyl-S-KS domain and malonate-SACP units. Claisen condensation was activated by acyl carrier protein (ACP), ketoreductase (KR), ketosynthase (KS), thioesterase (TE), dehydratase (DH), methyl transferase (MT), acyl transferase (AT), enoyl reductase (ER) and S-adenosyl-methionine (SAM). The elongation process comprised of 16 modules with KS, KR and ACP domains. The initial step includes the decarboxylative Claisen condensation between 2-methylbutanethioic-S-KS and malonate-S-ACP. The final step of macrobrevin formation could occur through the cyclization of linear chain of 21-membered carbon framework by TE. Consequently, alterations of 21-membered carbon framework classified as macrobrevin scaffold could result in the formation of macrobrevin analogues 1–4.

Fig. 3 in Polyketide-derived macrobrevins from marine macroalga-associated Bacillus amyloliquefaciens as promising antibacterial agents against pathogens causing nosocomial infections

Fig. 3. (A) Biosynthetic gene cluster coding for biosynthesis of macrobrevin analogues in B. amyloliquefaciens showing 46% similarity with macrobrevin biosynthetic gene cluster BGC0001470 (as elucidated by Known-Cluster-Blast prediction, the gene cluster also had 32% similarity with aurantinine and bacillaene with 100% similarity), (B) organization of genes in macrobrevin biosynthetic gene cluster of Brevibacillus sp. (C) Domain organization of the modules of trans-AT PKS gene cluster coding for bacillaene, which is 46% similar to macrobrevin biosynthetic gene cluster is shown. (D) The proposed functions of genes (1–16) contained in the biosynthetic gene cluster has been listed out, and are described as: (1) Biosynthetic additional (smcogs) SMCOG1170: metallo-β-lactamase family protein (score: 203; E-value: 5.4e-62); (2) biosynthetic trans-AT-PKS:PKS_AT biosynthetic additional SMCOG1021: malonyl CoA-acyl carrier protein transacylase (score: 400.8; E-value: 1.8e-121); (3) biosynthetic trans AT-PKS:PKS_AT biosynthetic additional SMCOG1021: malonyl CoA-acyl carrier protein transacylase (score: 232.8; E-value: 1.5e-70); (4) biosynthetic trans-AT-PKS:PKS_AT biosynthetic additional SMCOG1021:malonyl CoA-acyl carrier protein transacylase (score: 481.1; E-value: 9e-146); (5) biosynthetic additional PP-binding; (6) biosynthetic T3PKS:Chal_sti_synt_N biosynthetic additional SMCOG1043:hydroxymethylglutaryl-CoA synthase (score: 496.9; E-value: 6.5e-151); (7) biosynthetic additional SMCOG1023: enoyl-CoA hydratase (score: 228.4; E-value: 1.3e-69); (8) biosynthetic trans-AT-PKS:PP-binding biosynthetic trans-AT-PKS:tra_KS-biosynthetic trans AT-PKS:ATd-biosynthetic NRPS:AMP-binding biosynthetic-NRPS: condensation biosynthetic additional adh_short biosynthetic additional SMCOG1127: condensation domain-containing protein (score: 295.3; E-value: 1.6e-89); (9) biosynthetic additional-tra_KS biosyntheticadditional SMCOG1022: β-ketoacyl synthase (score: 160.9; E-value: 8.3e-49); (10) biosynthetic-trans-AT-PKS:PP-binding-biosynthetic-trans-AT-PKS:tra_KS-biosynthetic-trans-AT-KS:ATd-biosynthetic-additional-adh_short-biosynthetic-additional-SMCOG1001:short-chain-dehydrogenase/reductase SDR (score: 48.7; E-value: 1.2e-14); (11) biosynthetic-trans-AT-PKS:PP-binding-biosynthetic-trans-AT-PKS:tra_KS-biosynthetic-trans-AT-PKS:ATd-biosynthetic-additional-adh_short-biosynthetic-additional SMCOG1093: β-ketoacyl synthase (score: 73.2; E-value: 2.8e-22); (12) biosynthetic trans AT-PKS: PP-binding-biosynthetic-trans-AT-PKS:tra_KSbiosynthetic-trans-AT-PKS:ATd-biosynthetic-additional-adh biosynthetic-additional SMCOG1022: β-ketoacyl synthase (score: 222.6; E-value: 1.5e-67); (13) biosynthetic-additional-condensation biosynthetic-additional SMCOG1127:condensation domain-containing protein (score: 196.8; E-value: 1.3e-59); (14) biosynthetic-trans-AT-PKS:PP-binding-biosynthetic-trans-AT-PKS:tra_KS-biosynthetic-trans-AT-PKS:ATd-biosynthetic-NRPS-like:AMP-binding-biosynthetic-NRPS-like:PPbinding-biosynthetic-additional adh_short-biosynthetic-additional SMCOG1002: AMP-dependent synthetase and ligase (score: 373.7; E-value: 1.9e-113); (15) biosynthetic-additional-PP-binding-biosynthetic-additional-tra_KS-biosynthetic-additional MCOG1022: β-ketoacyl (score: 73.2; E-value: 2.8e-22); (16) biosynthetictrans-AT-PKS-like:tra_KS-biosynthetic-trans-AT-PKS-like:ATd-biosynthetic-additional-PP-binding-biosynthetic-additional SMCOG1022: β-ketoacyl synthase (score: 207.7; E-value: 5.1e-63).

Fig. 1 in Polyketide-derived macrobrevins from marine macroalga-associated Bacillus amyloliquefaciens as promising antibacterial agents against pathogens causing nosocomial infections

Fig. 1. Structural representation of (A) trihydroxy-decahydro-37-methyl-macrobrevin (compound 1), (B) hexahydro-macrobrevin (compound 2), (C) hexahydro-41- hydroxy-macrobrevin-31-acetate (compound 3), and (D) hexahydro-28-nor-methyl-5-methoxy-macrobrevin (compound 4) isolated from marine macroalgaassociated B. amyloliquefaciens MTCC 12713. (E) The zone of inhibition (34 mm) observed with hexahydro-41-hydroxy-macrobrevin-31-acetate (compound 3) against VREfs as visualized on Mueller Hinton agar plates by disc diffusion assay was illustrated. The amounts of compound 3 and chloramphenicol were 30 μg per disc. Chloramphenicol and ethyl acetate, which were used as the positive and negative control, were denoted with (+) and (), respectively.

Fig. 2. 1H–1H in Polyketide-derived macrobrevins from marine macroalga-associated Bacillus amyloliquefaciens as promising antibacterial agents against pathogens causing nosocomial infections

Fig. 2. 1H–1H COSY/HMBC (A-D) correlations of macrobrevin analogues (1–4). Key 1H–1H COSY correlations and HMBC pairings were characterized by bold-faced bonds and double-barbed arrows, respectively.

opencc-by-4.0Aug 2023View details →

Dataset for: Porous Self-assemblies Mediated by Dumbbell Particles as Cross-linking Agents

<p>Input files (.py format) to perform Langevin dynamics simulations of binary mixtures of lobed colloidal particles using Hoomd-Blue 2.9.7, and respective trajectory files (.gsd format).</p>

opencc-zeroAug 2023View details →

Supplementary material 1 from: Seehausen ML, Branco M, Afonso C, Kenis M (2023) Testing a modified version of the EPPO decision-support scheme for release of classical biological control agents of plant pests using Ganaspis cf. brasiliensis and Cleruchoides noackae as case studies. NeoBiota 87: 121-141. https://doi.org/10.3897/neobiota.87.103187

Decision-support scheme for release of classical biological control agents of plant pests – Environmental impact assessment (EIA)