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MSEP and CoMFA Studies on the Melting Points of Nitroaromatic Compounds
박형연,Jun Li,박병호,김찬경 대한화학회 2015 Bulletin of the Korean Chemical Society Vol.36 No.7
A 3D quantitative structure–property relationship (3D-QSPR) study was performed to predict the melting points of 51 nitroaromatic compounds using the molecular surface electrostatic potential (MSEP) approach developed by the authors and comparative molecular field analysis (CoMFA) implemented in the SYBYL package. The structures of all 51 compounds were optimized using the hybrid density functional theory (DFT) at the B3LYP/6-31G(d) level of theory. In both approaches, 46 compounds were assigned as the training set and the rest as the test set. In the MSEP approach, a multiple linear regression (MLR) equation was obtained to estimate the melting points of the training set molecules using five descriptors. The best CoMFA results presented a cross-validated value (q2) of 0.615, and non-cross-validated value (r 2) of 0.978. The melting points of five test-set molecules were predicted from the MLR and partial least squares (PLS) equations obtained from the MSEP and CoMFA approaches, respectively. This study shows that the CoMFA approach can be applied to estimate the melting point and some other physicochemical properties of high energy density materials (HEDMs) with reasonable accuracy if there are structural similarities in the dataset.
Theoretical Studies on Gas-Phase Reactions of Negative Ions with Alkyl Nitrites
박형연,김찬경,이본수,이해황,이익춘,Park, Hyeong Yeon,Kim, Chan Gyeong,Lee, Bon Su,Lee, Hae Hwang,Lee, Ik Chun Korean Chemical Society 2000 Bulletin of the Korean Chemical Society Vol.21 No.8
Gas-Phase reactions of methyl and ethyl nitrites with anionic nucleophiles of SH-, F- and OH- are investigated theoretically at the MP2/6-311+G* level. The SN2 processes are all highly exothermic and proceed with a typ-icaI double-weIl reaction coordinate profile. The elimination reactions of methyl nitrite with SH- and F- are double-well energy surface processes,with stabilizedproduct complexes of NO-...H2S and NO-...HF, pro-ceeding by an E1 cb-like E2 mechanism. The $\beta-elimination$ of ethyl nitrite is an E2 type process. The $\alpha-elimi-nation$ reactions of methyl and ethyl nitrites with OH- have triple-well energy profiles of Elcb pathway with an $\alpha-carbanion$ intermediate which is stabilized bythe vicinal $nc\alpha-{\sigma}*o-N$ charge transfer interactions. CompIex-ation ofmethyl carbanion with HF seems to provide a stable intermediate within a triple-well energy profile of El cb channel in the reaction of F- with methyl nitrite.
4H-Pyran-4-one과 그의 황 유도체의 구조에 관한 이론적 연구
이익춘,박형연,김영기,Ikchoon Lee,Hyeong Yeoun Park,Young Ki Kim 대한화학회 1986 대한화학회지 Vol.30 No.6
MNDO and MINDO/3 방법을 사용하여 평면분자인 4H-pyran-4-one(I), 4H-pyran-4-thione(II), 4H-thiapyran-4-one (III), 4H-thiapyran-4-thione(IV)의 구조를 결정하여 기하학적구조와 물리화학적 성질 특히 많은 논의의 대상이 되어온 방향적성을 연구하였으며 마이크로파 분광실험의 결과와 잘 일치함을 밝혔다. 방향족성의 크기는 (IV) > (III) > (II) > (I)의 순위이며 이것은 탄소원자보다 전기음성도가 월등하게 큰 산소원자가 전자 비편재화를 방해하는데 기인되는것이었고 또 쌍극자모멘트의 크기 순위는 (II) > (IV) > (I) > (III) 카르보닐기 (C=O 또는 C=S)의 길이순위임을 알았다 Structures of 4H-pyran-4-one(I), 4H-pyran-4-thione(II), 4H-thiapyran-4-one (III), 4H-thiapyran-4-thione(IV) have been determined by MNDO and MINDO/3 methods. Geometries and physicochemical properties, especially the aromaticity, were found to agree well with the results of microwave experiments. The order of aromaticity was found to be (IV) > (III) > (II) > (I), which demonstrated inhibitory effect of strongly electronegative oxygen atom on the electron delocaligation, and the order of dipole moment, (II) > (IV) > (I) > (III), indicated the dominant contribution of the bond length of carbonyl group (C=O or C=S)
고체상 합성법에 의해 합성된 N-(3-hydroxysulfonyl)-L-homoserine Lactone 유사체들의 Vibrio harveyi 쿼럼 센싱에 대한 저해 효과
김철진,박형연,김재은,박희진,이본수,최유상,이준희,윤제용,Kim, Cheol-Jin,Park, Hyung-Yeon,Kim, Jae-Eun,Park, Hee-Jin,Lee, Bon-Su,Choi, Yu-Sang,Lee, Joon-Hee,Yoon, Je-Yong 한국미생물·생명공학회 2009 한국미생물·생명공학회지 Vol.24 No.3
Vibrio harveyi 쿼럼 센싱 (quorum sensing; QS) 신호전달에 대한 저해제들이 주 신호물질인 N-3-hydroxybutanoyl-L-homoserine lactone(3-OH-$C_4$-HSL)의 분자 구조를 변형함에 의해 개발되었다. 일련의 구조 변형체들인 N-(3-hyoxysulfonyl)-L-homoserine lactones(HSHLs)들은 고체상 유기합성법 (solid-phase organic synthesis method)으로 합성되었다. 이 물질들의 생체내 쿼럼 센싱 저해능이 V. harveyi 발광을 이용한 bloassay를 system에 의해 측정되었을 때, 모두 의미있는 저해효과를 보여주었다. 이 물질들과 3-OH-$C_4$-HSL 수용체 단백질인 LuxN 사이의 상호작용을 분석하기 위하여 LuxN의 신호 결합 부위를 다른 acyl-HSL 결합 단백질들과의 유사성에 기초하여 시험적으로 결정하였다. 이 추정 신호결합 부위의 부분적 삼차구조를 ORCHESTRA program을 이용하여 예측하였으며, 이 부위 내에서 3-OH-$C_4$-HSL와 HSHLs의 결합 형태와 에너지를 계산하였다. 이렇게 모델링을 통해 얻어진 결과와 생체 내 bioassay를 통해 얻어진 결과의 비교를 통해, 수용체 단백질과 그 리간드 사이의 상호 작용에 관한 in silica 해석이 특히 단백질의 삼차 구조에 대한 정보가 제한적인 경우에 보다 나은 저해제 개발을 위한 유용한 방법이 될 수 있음을 제안한다. The inhibitors against Vibrio harveyi quorum sensing (QS) signaling were developed by modifying the molecular structure of the major signal, N-3-hydroxybutanoyl-L-homoserine lactone (3-OH-$C_4$-HSL). A series of structural derivatives, N-(3-hydroxysulfonyl)-L-homoserine lactones (HSHLs) were synthesized by the solid-phase organic synthesis method. The in vivo QS inhibition by these compounds was measured by a bioassay system using the V. harveyi bioluminescence, and all showed significant inhibitory effects. To analyze the interaction between these compounds and LuxN, a 3-OH-$C_4$-HSL receptor protein of V. harveyi, we tentatively determined the putative signal binding domain of LuxN based on the sequence homology with other acyl-HSL binding proteins, and predicted the partial 3-D structure of the putative signal binding domain of LuxN by using ORCHESTRA program, and further estimated the binding poses and energies (docking scores) of 3-OH-$C_4$-HSL and HSHLs within the domain. In comparison of the result from this modeling study with that of in vivo bioassay, we suggest that the in silica interpretation of the interaction between ligands and their receptor proteins can be a valuable way to develop better competitive inhibitors, especially in the case that the structural information of the protein is limited.