Chemistry is traditionally divided into organic and inorganic chemistry. The former is the study of compounds containing at least one carbon-hydrogen bonds. 94569-84-3, Name is 2-Bromo-5-fluorobenzaldehyde, molecular formula is C7H4BrFO, belongs to thiomorpholine compound, is a common compound. In a patnet, author is Bahia, Malkeet Singh, once mentioned the new application about 94569-84-3, Product Details of 94569-84-3.
Three Dimensional Molecular Field Analysis of Thiomorpholine Analogs of TACE Inhibitors Using Receptor Based Alignment
Thiomorpholine analogs (TML) have been identified as novel class of potent tumor necrosis factor-alpha converting enzyme (TACE) inhibitors. A computational strategy based on molecular docking studies, followed by MFA analysis has been performed to elucidate the atomic details of the TACE/TML interactions and to identify the most important features impacting TACE inhibitory activity of TMLs. The generated MFA model resulted to be well predictive, and gave r(test)(2) 0.723, conventional r(2) 0.982 and r(cv)(2) 0.811. The 3D-QSAR field contributions and the structural features of the TACE binding site showed a good correlation. These studies will be useful to design new TACE inhibitors with improved potency.
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Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem