New Antibacterial tetrahydro-4(2H)-thiopyran and thiomorpholine S-oxide and S,S-dioxide phenyloxazolidinones

Singh, Upinder; Raju, B China; Lam, Stuart; Zhou, Jianxing; Gadwood, Robert C.; Ford, Charles W.; Zurenko, Gary E.; Schaadt, Ronda D.; Morin, S.; Adams, Wade J.; Friis, Janice M.; Courtney, Maria; Palandra, Joe; Hackbarth, C J; López, Sara; Wu, Charlotte; Mortell, Kathleen H.; Trias, Joaquim; Yuan, Zhengqiu; Patel, Dinesh V.; Gordeev, M. F.

doi:10.1016/j.bmcl.2003.07.022

Cited by 36 publications

(10 citation statements)

References 13 publications

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“…3͑a͔͒ belongs to a class of substances with antibacterial and antimicrobial activities. [47][48][49] The first two electronic transitions are localized onto two different groups, and we show how they can be studied by selecting different model systems. Here we also consider the difference in the transition energies between the two excited states, ⌬E 1→2 = ⌬E 2 − ⌬E 1 .…”

Section: R-5-aminomethyl-2-oxazolidinonementioning

confidence: 99%

Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock

Caricato

Vreven

Trucks

et al. 2009

The Journal of Chemical Physics

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Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene J. Chem. Phys. 127, 084103 (2007) Equation of motion coupled-cluster singles and doubles ͑EOM-CCSD͒ is one of the most accurate computational methods for the description of one-electron vertical transitions. However, its O͑N 6 ͒ scaling, where N is the number of basis functions, often makes the study of molecules larger than 10-15 heavy atoms prohibitive. In this work we investigate how accurately less expensive methods can approximate the EOM-CCSD results. We focus on our own N-layer integrated molecular orbital molecular mechanics ͑ONIOM͒ hybrid scheme, where the system is partitioned into regions which are treated with different levels of theory. For our set of benchmark calculations, the comparison of conventional configuration interaction singles ͑CIS͒, time-dependent Hartree-Fock ͑TDHF͒, and time-dependent density functional theory ͑TDDFT͒ methods and ONIOM ͑with different low level methods͒ showed that the best accuracy-computational time combination is obtained with ONIOM͑EOM:TDDFT͒, which has a rms of the error with respect to the conventional EOM-CCSD of 0.06 eV, compared with 0.47 eV of the conventional TDDFT.

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Section: R-5-aminomethyl-2-oxazolidinonementioning

confidence: 99%

Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock

Caricato

Vreven

Trucks

et al. 2009

The Journal of Chemical Physics

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“…Presence of anthraquinone glycosides, sennosides A & B, rhein and its glucoside, barbaloin, aloin, formic acid, butyric acid and their ethyl esters and oxalic acid, pectin and tannin in Cassia fistula fruit pulp has been reported by Agarwal and Paridhavi, 2005 17 .Further separation and characterization of active principle from column fractions of C. fistula using GC-MS analysis reveals the presence of butanoic acid, 2methyl-, Penthiophane (2H-Thiopyran, tetrahydro) and Isopropylacetate (Acetic acid, 1-methylethyl ester). The antifungal activity of butanoic acid, 2-methyl-and Penthiophane (2H-Thiopyran, tetrahydro) was already reported(Singh et al, 2003; Mickevičienė et al, 2015) 18, 19 . However, Isopropylacetate (Acetic acid, 1methylethyl ester) not yet reported for antimicrobial activity in literature.…”

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confidence: 80%

Isolation and Characterization of Chemical Compounds From Fruit Pulp of Cassia Fistula and Their Antimicrobial Activity

Hada

Sharma

2018

J. Drug Delivery Ther.

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In the present study effect of chloroform fraction of Cassia fistula fruit pulp on cyto-morphological parameters like mycelium width and conidial size of Alternaria solani has been studied. Column chromatography of chloroform extract and TLC fingerprinting of column fractions were also done. Column fractions were screened for antifungal activity and fraction showing best activity was further subjected to GC MS analysis for the purification and identification of the structure of active compound. Result suggested that mycelium width of Alternaria solani increased up to 77.89% and conidia size of the was reduced up to 97.61% at 1.25 mg/ml (Sub MIC) concentration of the chloroform extract. Eight fractions obtained from column chromatography and fraction no. 2 (FPF-2) showed maximum inhibition i.e. 98.25% against Alternaria solani. Rf values of TLC bands of column fractions were found between the range from 0.60 to 0.97cm. GC-MS analysis reveals the presence of butanoic acid, 2-methyl-, Penthiophane (2H-Thiopyran, tetrahydro) and Isopropyl acetate (Acetic acid, 1-methyl ethyl ester). These three compounds are responsible for the antimicrobial activity of Cassia fistula fruit pulp.

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“…For related literature, see: Allen et al (1987); Isaac et al (2003); Pan et al (2003); Jung et al (2004); Foroumadi et al (2002); Jalilian et al (2002); Leung-Toung et al (2003); Schmidt et al (1970); Cremer & Pople (1975); Nardelli (1983); Singh et al (2003).…”

Section: Related Literaturementioning

confidence: 99%

N-(1-Acetyl-r-7,c-9-diphenyl-4,8-dithia-1,2-diazaspiro[5.4]dec-2-en-3-yl)acetamide

et al. 2008

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New Antibacterial tetrahydro-4(2H)-thiopyran and thiomorpholine S-oxide and S,S-dioxide phenyloxazolidinones

Cited by 36 publications

References 13 publications

Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock

Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock

Isolation and Characterization of Chemical Compounds From Fruit Pulp of Cassia Fistula and Their Antimicrobial Activity

N-(1-Acetyl-r-7,c-9-diphenyl-4,8-dithia-1,2-diazaspiro[5.4]dec-2-en-3-yl)acetamide

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