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Studies of the Chemical Reactivity of a Series of Rhodanine Derivatives by Approaches to Quantum Chemistry

Computational Molecular Bioscience 2019年第3期9卷 49-62页

作者： Wacothon Karime Coulibaly Jean Stéphane N’dri Mamadou guy-Richard Koné Camille Déliko Dago Christelle N’ta Ambeu Jean-Pierre Bazureau Nahossé Ziao UFR des Sciences Biologiques Université de Péléforo Gon Coulibaly Korhogo Cote d’Ivoire Université de Rennes 1 Institut des Sciences Chimiques de Rennes (ISCR) UMR CNRS 6226 Groupe ICMV Bat. 10A Campus de Beaulieu Rennes Cedex France Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université Nangui Abrogoua Abidjan C&#244 te-d’Ivoire

This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method, at computational level B3LYP/6-31G (d). It involved a series of six (06) 5-arylidene rhodanines and allowed to predict the chemical reactivity of these compounds. DFT global chemical reactivity descriptors (HOMO and LUMO energies, chemical hardness, softness, electronegativity) were examined to predict the relative stability and reactivity of rhodanin derivatives. Thus, the compound 6 which has an energy gap between the orbitals of ΔEgap = 3.004 eV is the most polarizable, the most reactive, the least stable, the best electron donor and the softest molecule. Calculation of the local indices of reactivity as well as dual descriptors revealed that the sulfur heteroatom of the Rhodanine ring is the privileged site of electrophilic attack in a state of sp3 hybridization and privileged site of nucleophilic attack in a state of sp2 hybridization.

关键词： Rhodanine Derivatives Global Descriptors Local Descriptors Dual Descriptors

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Acute and Chronic Toxicity of Indole Alkaloids from Leaves of Alstonia scholaris (L.) R. Br. in Mice and Rats

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Natural Products and Bioprospecting 2020年第2期10卷 77-88页

作者： Yun-Li Zhao Min Su Jian-Hua Shang Xia Wang guy Sedar Singor Njateng Guang-Lei Bao Jia Ma Qing-Di Sun Fang Yuan Jing-Kun Wang Xiao-Dong Luo State Key Laboratory of Phytochemistry and Plant Resources in West China Kunming Institute of BotanyChinese Academy of SciencesKunming 650201People’s Republic of China Yunnan Institute of Medical Material Kunming 650111People’s Republic of China Key Laboratory of Medicinal Chemistry for Natural Resource Ministry of Education and Yunnan ProvinceSchool of Chemical Science and TechnologyYunnan UniversityKunming 650091People’s Republic of China Laboratory of Microbiology and Antimicrobial Substances Faculty of ScienceUniversity of DschangP.O.Box 67DschangCameroon Jiangsu Nhwa Pharmaceutical Co. LtdXuzhou 221009People’s Republic of China

Alstonia scholaris(L.)***.(Apocynaceae)is an evergreen tree that has been used to treat lung *** this study,the toxicity profile of indole alkaloids from leaves of *** was *** acute toxicity tests,mice were adminis-tered total alkaloids(ta)and five indole *** a chronic toxicity test,rats were continuously administered ta(50,100,and 300 mg/kg bw)for 13 weeks,followed by a 4-week recovery.A single administration of ta affected the behavior of mice,and at 12.8 g/kg bw,prone position,shortness of breath,wheezing,and convulsion were *** half-lethal dose(LD50)in mice was 5.48 g/kg bw,almost 2740 times the clinical dose in *** the five indole alkaloids,the maximum tolerance dose in mice ranged from 0.75 to 4 g/kg *** ta-treated rats did not die and showed no adverse effects or dose-dependent changes in weight or food and water consumption,despite fluctuations in hematological and bio-chemical parameters compared with historical ***,both gross and histopathological observations revealed no abnormalities in any *** daily oral administration to rats,the non-observed-adverse-effect-level of ta was 100 mg/kg *** results indicate that ta is safe for clinical use.

关键词： Alstonia scholaris Indole alkaloids Acute toxicity Chronic toxicity Non-observed-adverse-effect-level

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Geographic Distribution of Mating Types in Magnaporthe grisea and the Relationship Between Fertile Isolates in China

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Agricultural Sciences in China 2002年第6期1卷 648-656页

作者： SHEN Ying, Notteghem Jean Loup., Milazzo Joelle., YUAN Xiao-ping, Adreit Henry, ZHAO Xin-hua, WANG Yan-li and Tharreau Didier.(China National Rice Research Institute, Hangzhou 310006, P. R. China National Institute of Agronomic Research ,Unit of Training and Biological Research , Ecology and Plant Pathology, 2 Place Viala , 34062 Montpellier , France International Center for collaboration in Agronomic Research and Development,ta 73 /09 , 34398 Montpellier , Cedex 05 , France) China National Rice Research Institute Hangzhou 310006 P. R. China National Institute of Agronomic Research Unit of Training and Biological Research Ecology and Plant Pathology 2 Place Viala 34062 Montpellier France International Center for collaboration in Agronomic Research and Development TA 73/09 34398 Montpellier Cedex 05 France

377 isolates of Magnaporthe grisea were collected from 17 provinces in China and their geographic distribution of mating types and their fertility was tested with four standard isolates, KA3 and TH12 (Mat1.1) and guy11 and TH16 (Mat1.2) provided by CIRAD. 73 fertile isolates were tested with SCAR markers of 13 pairs of primers. Preliminary results showed that the geographic distribution of *** existed among isolates collected from the same location as well as different locations and the genetic relationship between fertile isolates of the fungus in China. The existence of sexual reproduction of M .grisea was explored in the field as well.

关键词： Magnaporthe grisea Fertile isolates Geographic Distribution SCARs Genetic relationship

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