Identification of potential natural products derived from fungus growing termite, inhibiting <i>Pseudomonas aeruginosa</i> quorum sensing protein LasR using molecular docking and molecular dynamics simulation approach

Pseudomonas aeruginosa, the most common opportunistic pathogen, is becoming antibiotic-resistant worldwide. The fate of P. aeruginosa, a multidrug-resistant strain, can be determined by multidrug efflux pumps, enzyme synthesis, outer membrane protein depletion, and target alterations. Microbial niches have long used quorum sensing (QS) to synchronize virulence gene expression. Computational methods can aid in the development of novel P. aeruginosa drug-resistant treatments. The tripartite symbiosis in termites that grow fungus may help special microbes find new antimicrobial drugs. To find anti-quorum sensing natural products that could be used as alternative therapies, a library of 376 fungal-growing termite-associated natural products (NPs) was screened for their physicochemical properties, pharmacokinetics, and drug-likeness. Using GOLD, the top 74 NPs were docked to the QS transcriptional regulator LasR protein. The five lead NPs with the highest gold score and drug-like properties were chosen for a 200-ns molecular dynamics simulation to test the competitive activity of different compounds against negative catechin. Fridamycin and Daidzein had stable conformations, with mean RMSDs of 2.48 and 3.67 Å, respectively, which were similar to Catechin’s 3.22 Å. Fridamycin and Daidzein had absolute binding energies of −71.186 and −52.013 kcal/mol, respectively, which were higher than the control’s −42.75 kcal/mol. All the compounds within the active site of the LasR protein were kept intact by Trp54, Arg55, Asp67, and Ser123. These findings indicate that termite gut and fungus-associated NPs, specifically Fridamycin and Daidzein, are potent QS antagonists that can be used to treat P. aeruginosa’s multidrug resistance. Communicated by Ramaswamy H. Sarma</p

Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials

Perfluoroaryl (Arf)-derivatized siloles and thiophenes have been synthesized via nucleophilic aromatic substitutions (SNAr) involving reactions of hexafluorobenzene, octafluoronaphthalene, and decafluorobiphenyl with the appropriate dilithiosilole or dilithiothiophene intermediate. These compounds are of interest as electron-transport layers and/or blue light emitters, as they possess relatively low LUMO energy levels while maintaining high HOMO−LUMO gaps. Siloles and thiophene were modified in the 2- and 5-positions, while bithiophene substitution occurred in the 5- and 5‘-positions. The HOMO−LUMO gaps, as determined by UV−vis spectroscopy, range between 2.79 and 3.56 eV, while photoluminescence emission spectra reveal λmax,ems values from 396 to 506 nm (corresponding to violet to blue/green emission). Dilute solution-state quantum yields varied from 0.01 to 0.10 for the silole compounds and from 0.25 to 0.71 for the thiophene-based compounds. The experimentally determined LUMO levels (ca. −2.6 to −2.9 eV, as determined by cyclic voltammetry) suggest that these compounds are good candidates for electron-transport layers. DFT calculations were used to investigate the electronic properties of the compounds, and a preliminary assessment of charge transport and electroluminescent behavior was made

Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials

Perfluoroaryl (Arf)-derivatized siloles and thiophenes have been synthesized via nucleophilic aromatic substitutions (SNAr) involving reactions of hexafluorobenzene, octafluoronaphthalene, and decafluorobiphenyl with the appropriate dilithiosilole or dilithiothiophene intermediate. These compounds are of interest as electron-transport layers and/or blue light emitters, as they possess relatively low LUMO energy levels while maintaining high HOMO−LUMO gaps. Siloles and thiophene were modified in the 2- and 5-positions, while bithiophene substitution occurred in the 5- and 5‘-positions. The HOMO−LUMO gaps, as determined by UV−vis spectroscopy, range between 2.79 and 3.56 eV, while photoluminescence emission spectra reveal λmax,ems values from 396 to 506 nm (corresponding to violet to blue/green emission). Dilute solution-state quantum yields varied from 0.01 to 0.10 for the silole compounds and from 0.25 to 0.71 for the thiophene-based compounds. The experimentally determined LUMO levels (ca. −2.6 to −2.9 eV, as determined by cyclic voltammetry) suggest that these compounds are good candidates for electron-transport layers. DFT calculations were used to investigate the electronic properties of the compounds, and a preliminary assessment of charge transport and electroluminescent behavior was made

Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials

Perfluoroaryl (Arf)-derivatized siloles and thiophenes have been synthesized via nucleophilic aromatic substitutions (SNAr) involving reactions of hexafluorobenzene, octafluoronaphthalene, and decafluorobiphenyl with the appropriate dilithiosilole or dilithiothiophene intermediate. These compounds are of interest as electron-transport layers and/or blue light emitters, as they possess relatively low LUMO energy levels while maintaining high HOMO−LUMO gaps. Siloles and thiophene were modified in the 2- and 5-positions, while bithiophene substitution occurred in the 5- and 5‘-positions. The HOMO−LUMO gaps, as determined by UV−vis spectroscopy, range between 2.79 and 3.56 eV, while photoluminescence emission spectra reveal λmax,ems values from 396 to 506 nm (corresponding to violet to blue/green emission). Dilute solution-state quantum yields varied from 0.01 to 0.10 for the silole compounds and from 0.25 to 0.71 for the thiophene-based compounds. The experimentally determined LUMO levels (ca. −2.6 to −2.9 eV, as determined by cyclic voltammetry) suggest that these compounds are good candidates for electron-transport layers. DFT calculations were used to investigate the electronic properties of the compounds, and a preliminary assessment of charge transport and electroluminescent behavior was made

Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials

Perfluoroaryl (Arf)-derivatized siloles and thiophenes have been synthesized via nucleophilic aromatic substitutions (SNAr) involving reactions of hexafluorobenzene, octafluoronaphthalene, and decafluorobiphenyl with the appropriate dilithiosilole or dilithiothiophene intermediate. These compounds are of interest as electron-transport layers and/or blue light emitters, as they possess relatively low LUMO energy levels while maintaining high HOMO−LUMO gaps. Siloles and thiophene were modified in the 2- and 5-positions, while bithiophene substitution occurred in the 5- and 5‘-positions. The HOMO−LUMO gaps, as determined by UV−vis spectroscopy, range between 2.79 and 3.56 eV, while photoluminescence emission spectra reveal λmax,ems values from 396 to 506 nm (corresponding to violet to blue/green emission). Dilute solution-state quantum yields varied from 0.01 to 0.10 for the silole compounds and from 0.25 to 0.71 for the thiophene-based compounds. The experimentally determined LUMO levels (ca. −2.6 to −2.9 eV, as determined by cyclic voltammetry) suggest that these compounds are good candidates for electron-transport layers. DFT calculations were used to investigate the electronic properties of the compounds, and a preliminary assessment of charge transport and electroluminescent behavior was made

Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials

Perfluoroaryl (Arf)-derivatized siloles and thiophenes have been synthesized via nucleophilic aromatic substitutions (SNAr) involving reactions of hexafluorobenzene, octafluoronaphthalene, and decafluorobiphenyl with the appropriate dilithiosilole or dilithiothiophene intermediate. These compounds are of interest as electron-transport layers and/or blue light emitters, as they possess relatively low LUMO energy levels while maintaining high HOMO−LUMO gaps. Siloles and thiophene were modified in the 2- and 5-positions, while bithiophene substitution occurred in the 5- and 5‘-positions. The HOMO−LUMO gaps, as determined by UV−vis spectroscopy, range between 2.79 and 3.56 eV, while photoluminescence emission spectra reveal λmax,ems values from 396 to 506 nm (corresponding to violet to blue/green emission). Dilute solution-state quantum yields varied from 0.01 to 0.10 for the silole compounds and from 0.25 to 0.71 for the thiophene-based compounds. The experimentally determined LUMO levels (ca. −2.6 to −2.9 eV, as determined by cyclic voltammetry) suggest that these compounds are good candidates for electron-transport layers. DFT calculations were used to investigate the electronic properties of the compounds, and a preliminary assessment of charge transport and electroluminescent behavior was made

Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials

Perfluoroaryl (Arf)-derivatized siloles and thiophenes have been synthesized via nucleophilic aromatic substitutions (SNAr) involving reactions of hexafluorobenzene, octafluoronaphthalene, and decafluorobiphenyl with the appropriate dilithiosilole or dilithiothiophene intermediate. These compounds are of interest as electron-transport layers and/or blue light emitters, as they possess relatively low LUMO energy levels while maintaining high HOMO−LUMO gaps. Siloles and thiophene were modified in the 2- and 5-positions, while bithiophene substitution occurred in the 5- and 5‘-positions. The HOMO−LUMO gaps, as determined by UV−vis spectroscopy, range between 2.79 and 3.56 eV, while photoluminescence emission spectra reveal λmax,ems values from 396 to 506 nm (corresponding to violet to blue/green emission). Dilute solution-state quantum yields varied from 0.01 to 0.10 for the silole compounds and from 0.25 to 0.71 for the thiophene-based compounds. The experimentally determined LUMO levels (ca. −2.6 to −2.9 eV, as determined by cyclic voltammetry) suggest that these compounds are good candidates for electron-transport layers. DFT calculations were used to investigate the electronic properties of the compounds, and a preliminary assessment of charge transport and electroluminescent behavior was made

Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials

Perfluoroaryl (Arf)-derivatized siloles and thiophenes have been synthesized via nucleophilic aromatic substitutions (SNAr) involving reactions of hexafluorobenzene, octafluoronaphthalene, and decafluorobiphenyl with the appropriate dilithiosilole or dilithiothiophene intermediate. These compounds are of interest as electron-transport layers and/or blue light emitters, as they possess relatively low LUMO energy levels while maintaining high HOMO−LUMO gaps. Siloles and thiophene were modified in the 2- and 5-positions, while bithiophene substitution occurred in the 5- and 5‘-positions. The HOMO−LUMO gaps, as determined by UV−vis spectroscopy, range between 2.79 and 3.56 eV, while photoluminescence emission spectra reveal λmax,ems values from 396 to 506 nm (corresponding to violet to blue/green emission). Dilute solution-state quantum yields varied from 0.01 to 0.10 for the silole compounds and from 0.25 to 0.71 for the thiophene-based compounds. The experimentally determined LUMO levels (ca. −2.6 to −2.9 eV, as determined by cyclic voltammetry) suggest that these compounds are good candidates for electron-transport layers. DFT calculations were used to investigate the electronic properties of the compounds, and a preliminary assessment of charge transport and electroluminescent behavior was made

Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials

Perfluoroaryl (Arf)-derivatized siloles and thiophenes have been synthesized via nucleophilic aromatic substitutions (SNAr) involving reactions of hexafluorobenzene, octafluoronaphthalene, and decafluorobiphenyl with the appropriate dilithiosilole or dilithiothiophene intermediate. These compounds are of interest as electron-transport layers and/or blue light emitters, as they possess relatively low LUMO energy levels while maintaining high HOMO−LUMO gaps. Siloles and thiophene were modified in the 2- and 5-positions, while bithiophene substitution occurred in the 5- and 5‘-positions. The HOMO−LUMO gaps, as determined by UV−vis spectroscopy, range between 2.79 and 3.56 eV, while photoluminescence emission spectra reveal λmax,ems values from 396 to 506 nm (corresponding to violet to blue/green emission). Dilute solution-state quantum yields varied from 0.01 to 0.10 for the silole compounds and from 0.25 to 0.71 for the thiophene-based compounds. The experimentally determined LUMO levels (ca. −2.6 to −2.9 eV, as determined by cyclic voltammetry) suggest that these compounds are good candidates for electron-transport layers. DFT calculations were used to investigate the electronic properties of the compounds, and a preliminary assessment of charge transport and electroluminescent behavior was made

Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials

Perfluoroaryl (Arf)-derivatized siloles and thiophenes have been synthesized via nucleophilic aromatic substitutions (SNAr) involving reactions of hexafluorobenzene, octafluoronaphthalene, and decafluorobiphenyl with the appropriate dilithiosilole or dilithiothiophene intermediate. These compounds are of interest as electron-transport layers and/or blue light emitters, as they possess relatively low LUMO energy levels while maintaining high HOMO−LUMO gaps. Siloles and thiophene were modified in the 2- and 5-positions, while bithiophene substitution occurred in the 5- and 5‘-positions. The HOMO−LUMO gaps, as determined by UV−vis spectroscopy, range between 2.79 and 3.56 eV, while photoluminescence emission spectra reveal λmax,ems values from 396 to 506 nm (corresponding to violet to blue/green emission). Dilute solution-state quantum yields varied from 0.01 to 0.10 for the silole compounds and from 0.25 to 0.71 for the thiophene-based compounds. The experimentally determined LUMO levels (ca. −2.6 to −2.9 eV, as determined by cyclic voltammetry) suggest that these compounds are good candidates for electron-transport layers. DFT calculations were used to investigate the electronic properties of the compounds, and a preliminary assessment of charge transport and electroluminescent behavior was made