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Structural Chemistry - The current work is focused on in silico modeling of COX-1 inhibitors with enhanced safety gastric profile. A 5-point pharmacophore model, atom-based 3D quantitative... 相似文献
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Aurelia Pascariu Gheorghe Ilia Alina Bora Alina Bora Smaranda Iliescu Adriana Popa Gheorghe Dehelean Liliana Pacureanu 《Central European Journal of Chemistry》2003,1(4):491-534
Wittig and Wittig-Horner reactions are favorite tools in preparative organic chemistry. These olefination methods enjoy widespread
and recognition because of their simplicity, convenience, and effciency. Phase transfer catalysis (PTC) is a very important
method in synthetic organic chemistry having many advantages over conventional, homogenous reaction procedures. In this paper,
we attempt to summarize the aspects concerning Wittig and Wittig-Horner reactions that take place under phase transfer catalysis
conditions. 相似文献
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This study is aimed at explaining the preference for AT and CG pairings and the possible insertion of other tautomeric DNA base pairs such as GenolT, that respect energetic and steric requirements including at least two hydrogen bonds and 11 ± 0.5Å distance between the 9‐CH3 of purine and 5‐CH3 of pyrimidine. The calculated free energy of formation ΔΔG at the DFT B3LYP/6‐31G*‐PCM/BEM level pointed out the CG and AT pairs as the most favored, followed closely by GenolT, in good agreement with Michaelis–Menten first order kinetics (CG ≈ AT > GenolT). Unusual DNA base pairs complexes such as AG (BEM) and CT (PCM) resulted to be stable, but it is very difficult to assume that they are likely to be included in the double strand DNA. The calculated enthalpy and dipole moments of isolated DNA bases agree well with experiment. The free energy of hydration, ΔGhyd, was found to depend on the electrostatic term, while cavitation‐dispersion components are almost constant. The stability of DNA complexes in water resulted from PCM calculations is markedly influenced by the free energy of hydration. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 相似文献
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Luminita Crisan Liliana Pacureanu Sorin Avram Alina Bora Ludovic Kurunczi 《Central European Journal of Chemistry》2013,11(10):1644-1656
Partial Least Squares Discriminant Analysis (PLS-DA) is employed to obtain novel combinations of energetic terms present in classical scoring functions, which exceed and compensates the “traditional” consensus scheme. These novel scoring functions were involved to rank the database of indirubin inhibitors of glycogen synthase kinase-3β and cyclin dependent kinase-2 decoys from Directory of Useful Decoys. The ability of docking-scoring algorithm to prioritize the actives is assessed by means of several metrics. The best classification function includes donor component of Chemgauss2, steric contribution from Chemgauss3 and rotatable bond term of ScreenScore and provide significant improvement of enrichment factor at 5% of database. 相似文献
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Florin Fus Yang Yang Hui Zhi Shirley Lee Siden Top Marie Carriere Alexandre Bouron Alexandra Pacureanu Julio Cesar daSilva Michle Salmain Anne Vessires Peter Cloetens Grard Jaouen Sylvain Bohic 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(11):3499-3503
A series of tamoxifen‐like metallocifens of the group‐8 metals (Fe, Ru, and Os) has strong antiproliferative activity on the triple‐negative breast cancer cells (MDA‐MB‐231). To shed light on the mechanism of action of these molecules, synchrotron radiation X‐ray fluorescence nanoimaging studies were performed on cells exposed to osmocenyl‐tamoxifen (Oc‐OH‐Tam) to disclose its intracellular distribution. High‐resolution mapping of the lipophilic Oc‐OH‐Tam in cells revealed its preferential accumulation in the endomembrane system. This is consistent with the ability of the amino nitrogen chain of the compounds to be protonated at physiological pH and responsible for electrostatic interactions between Oc‐OH‐Tam and membranes. A comprehensive scenario is proposed that provides new insight into the cellular behavior and activation of Oc‐OH‐Tam and advances the understanding of its mechanism of action. 相似文献
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The geometry and electronic structure of several phosphinine-ether macrocycles were investigated at semiempirical level. The
calculated geometries are in good agreement with experimental data. Compared to phosphinine, the coordinative abilities of
phosphinineether macrocycles based on energy considerations suggest a little lowered π acceptor character, while π donor character
is improved. The molecular environment causes a significant mixing of phosphinine and phenyl substituent π levels. The geometry
and electronic properties of phosphinine-ether macrocycles can provide significant host coordination properties for guest
species. 相似文献