• Title/Summary/Keyword: Substituents

Search Result 567, Processing Time 0.042 seconds

3D-QSAR Analysis on the Insecticidal Activities of N-Substituents on Imidazol Ring in Imidacloprid Analogues (Imidacloprid 유도체 중 imidazol 고리상 N-치환체들의 살충활성에 대한 3D-QSAR 분석)

  • Soung, Min-Gyu;Kim, Se-Gon;Soog, Nack-Do
    • The Korean Journal of Pesticide Science
    • /
    • v.11 no.3
    • /
    • pp.131-137
    • /
    • 2007
  • CoMFA and CoMSIA model were derived and reviewed on the insecticidal activities of N-substituents (X) on the imidazol ring in imidacloprid analogues at the different alignment condition. Regarding the predictability ($q^2$ or $r_{cv.}^2$) and fitness ($r_{ncv.}^2$) of the two optimized models, the atom based fit (A) alignments were better than that of the field fit (F) alignment and, on the other hand, CoMSIA (A10) model was better than CoMFA (A5) model. Also, from the most optimized CoMSIA (A10) model, the insecticidal activity by N-substituents (X) was dependence on the electrostatic field and H-bond acceptor field. It is predicted that, from the contour maps with optimized CoMSIA (A10) model, H-bond acceptors at ortho- and meta- position will contribute for improving of insecticidal activities and, as the functional groups of carbonyl oxygen atom are charged negatively and positively charged at the ortho- position of benzyl group, insecticidal activities will also be improved.

Biosynthesis, Modification, and Biodegradation of Bacterial Medium-Chain-Length Polyhydroxyalkanoates

  • Kim, Do-Young;Kim, Hyung-Woo;Chung, Moon-Gyu;Rhee, Young-Ha
    • Journal of Microbiology
    • /
    • v.45 no.2
    • /
    • pp.87-97
    • /
    • 2007
  • Medium-chain-length polyhydroxyalkanoates (MCL-PHAs), which have constituents with a typical chain length of $C_{6}-C_{14}$, are polyesters that are synthesized and accumulated in a wide variety of Gram-negative bacteria, mainly pseudomonads. These biopolyesters are promising materials for various applications because they have useful mechanical properties and are biodegradable and biocompatible. The versatile metabolic capacity of some Pseudomonas spp. enables them to synthesize MCL-PHAs that contain various functional substituents; these MCL-PHAs are of great interest because these functional groups can improve the physical properties of the polymers, allowing the creation of tailor-made products. Moreover, some functional substituents can be modified by chemical reactions to obtain more useful groups that can extend the potential applications of MCL-PHAs as environmentally friendly polymers and functional biomaterials for use in biomedical fields. Although MCL-PHAs are water-insoluble, hydrophobic polymers, they can be degraded by microorganisms that produce extracellular MCL-PHA depolymerase. MCL-PHA-degraders are relatively uncommon in natural environments and, to date, only a limited number of MCL-PHA depolymerases have been investigated at the molecular level. All known MCL-PHA depolymerases share a highly significant similarity in amino acid sequences, as well as several enzymatic characteristics. This paper reviews recent advances in our knowledge of MCL-PHAs, with particular emphasis on the findings by our research group.

DFT/B3LYP Study to Investigate the Possible Ways for the Synthesize of Antioxidants with High Efficiency Based on Vitamin E

  • Najafi, Meysam;Najafi, Mohammad;Najafi, Houshang
    • Bulletin of the Korean Chemical Society
    • /
    • v.33 no.10
    • /
    • pp.3343-3348
    • /
    • 2012
  • The possible ways for increasing the antioxidant properties of vitamin E have been investigated with density function theory. The effect of replacing three methyl groups of vitamin E with various substituents such as electron donating and electron withdrawing groups on the antioxidant properties of vitamin E were investigated. Also the effects of the reducing the number of atoms in the heterocyclic ring and replacing the oxygen heteroatom with other heteroatoms on the antioxidant properties of vitamin E were investigated. The novel structures that obtained from replacing methyl groups with substituents such as $NH_2$, OH, COOH and NHMe have greater antioxidant activity than vitamin E. Obtained results reveal that novel structure that obtained with replacing O with NH hetroatom would be a better antioxidant than vitamin E. The results reveal that reducing the number of atoms in the heterocyclic ring is a better way to synthesize novel antioxidants.

Activation of Aromatic Carbon-Hydrogen Bonds by Palladium Trifluoroacetate Complexes (Pd(CF3CO2)2 착화합물 촉매에 의한 방향족 탄소-수소 결합의 활성화 반응)

  • Hwang, Yeong-Ae;Kim, Dong-Hwan;Baek, Du-Jong
    • Journal of the Korean Chemical Society
    • /
    • v.50 no.5
    • /
    • pp.369-373
    • /
    • 2006
  • Arylation reactions of styrene catalyzed by Pd(CF3CO2)2-sulfides and Pd(CF3CO2)2-phosphines were investigated. The yield of trans-stilbene, the main product, increased as the basicity of the substituents on the aryl groups of the phosphines increased and the steric hindrance of the substituents decreased. The mechanism of the aryl migration of arylphosphines to styrene is proposed to involve the electrophilic attack of Pd to the phenyl group on the phosphines. The phosphine systems were found to be more effective than the sulfide ones.

Studies on the Solar Activated Insecticidal Activities of Dihydroxyl Phosphorus(V) Triazatetrabenzocorrole Derivatives (Dihydroxyl Phosphorus(V) Triazatetrabenzocorrole 유도체의 광학 살충 활성 연구)

  • Oh, Hyun-Chul;Woo, Je-Wan
    • The Korean Journal of Pesticide Science
    • /
    • v.15 no.2
    • /
    • pp.87-96
    • /
    • 2011
  • To study solar activated insecticide, three types of dihydroxyl phosphorus(V) triazatetrabenzocorrole derivatives ($P(OH)_2TBCs$) including H, 4'-methoxy phenoxy, 4'-tert butyl phenoxy substituents were synthesized. The results show that slightly red-shift with introducing substituents was observed and singlet oxygen was generated by the sunlight. Based on photochemical properties, solar activated insecticidal activity tests against Liriomyza trifolii (Burgess) were carried out. Overall insecticidal activities were 100~85.7% in the concentration of 500ppm, and especially in the case of compound $P(OH)_2TBC$ the insecticidal activities was 100%.