http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
Ghasemi, Jahan B.,Aghaee, Elham,Jabbari, Ali Korean Chemical Society 2013 Bulletin of the Korean Chemical Society Vol.34 No.3
Using generated conformations from docking analysis by Gold algorithm, some 3D-QSAR models; CoMFA and CoMSIA have been created on 39 N-benzoylated phenoxazines and phenothiazines, including their S-oxidized analogues. These molecules inhibit the polymerization of tubulin into microtubules and thus they have been studied for the development of antitumor drugs. Training set for the CoMFA and CoMSIA models using 30 docked conformations gives $q^2$ Leave one out (LOO) values of 0.756 and 0.617, and $r^2$ ncv values of 0.988 and 0.956, respectively. The ability of prediction and robustness of the models were evaluated by test set, cross validation (leave-one-out and leave-ten-out), bootstrapping, and progressive scrambling approaches. The all-orientation search (AOS) was used to achieve the best orientation to minimize the effect of initial orientation of the structures. The docking results confirmed CoMFA and CoMSIA contour maps. The docking and 3D-QSAR studies were thoroughly interpreted and discussed and confirmed the experimental $pIC_{50}$ values.
Jahan B. Ghasemi,Elham Aghaee,Ali Jabbari 대한화학회 2013 Bulletin of the Korean Chemical Society Vol.34 No.3
Using generated conformations from docking analysis by Gold algorithm, some 3D-QSAR models; CoMFA and CoMSIA have been created on 39 N-benzoylated phenoxazines and phenothiazines, including their Soxidized analogues. These molecules inhibit the polymerization of tubulin into microtubules and thus they have been studied for the development of antitumor drugs. Training set for the CoMFA and CoMSIA models using 30 docked conformations gives q2 Leave one out (LOO) values of 0.756 and 0.617, and r2 ncv values of 0.988 and 0.956, respectively. The ability of prediction and robustness of the models were evaluated by test set, cross validation (leave-one-out and leave-ten-out), bootstrapping, and progressive scrambling approaches. The allorientation search (AOS) was used to achieve the best orientation to minimize the effect of initial orientation of the structures. The docking results confirmed CoMFA and CoMSIA contour maps. The docking and 3DQSAR studies were thoroughly interpreted and discussed and confirmed the experimental pIC50 values.
Hossein Reza Darabi,Kioumars Aghapoor,Farshid Mohsenzadeh,Mohammad Reza Jalali,Shiva Talebian,Leila Ebadi-Nia,Ehsan Khatamifar,Ali Aghaee 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.1
The scope of homogeneous Lewis acid-catalyzed benzo[N,N]-heterocyclic condensation was expanded to include the use of various metal salts not reported in the literature and SnCl_2·2H_2O was finally selected. Among various solid supports activated with SnCl_2, heterogeneous SnCl_2/SiO_2 proved to be the most effective and significantly higher conversions were achieved compared to SnCl_2·2H_2O itself. The results of TG-DTA and BET indicated that dispersed SnCl_2 coordinates with surface hydroxyl groups of silica leading to formation of stable Lewis acid sites. Low catalyst loading, operational simplicity, practicability and applicability to various substrates render this eco-friendly approach as an interesting alternative to previously applied procedures.
Darabi, Hossein Reza,Aghapoor, Kioumars,Mohsenzadeh, Farshid,Jalali, Mohammad Reza,Talebian, Shiva,Ebadi-Nia, Leila,Khatamifar, Ehsan,Aghaee, Ali Korean Chemical Society 2011 Bulletin of the Korean Chemical Society Vol.32 No.1
The scope of homogeneous Lewis acid-catalyzed benzo[N,N]-heterocyclic condensation was expanded to include the use of various metal salts not reported in the literature and $SnCl_2{\cdot}2H_2O$ was finally selected. Among various solid supports activated with $SnCl_2$, heterogeneous $SnCl_2/SiO_2$ proved to be the most effective and significantly higher conversions were achieved compared to $SnCl_2{\cdot}2H_2O$ itself. The results of TG-DTA and BET indicated that dispersed $SnCl_2$ coordinates with surface hydroxyl groups of silica leading to formation of stable Lewis acid sites. Low catalyst loading, operational simplicity, practicability and applicability to various substrates render this eco-friendly approach as an interesting alternative to previously applied procedures.