Author
Fanhong Wu
Bio: Fanhong Wu is an academic researcher from East China University of Science and Technology. The author has contributed to research in topics: Docking (molecular) & Quantitative structure–activity relationship. The author has an hindex of 1, co-authored 2 publications receiving 27 citations.
Papers
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TL;DR: The calculation results show that atorvastatin analogues obtained by introduction of F atoms or gem-difluoro groups could obviously improve the inhibitory activity of HMGR inhibitors.
29 citations
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TL;DR: F fluoromalonic acid halfthioesters are presented as biomimetic surrogates of fluoroacetate and used in highly stereoselective aldol reactions that proceed under mild organocatalytic conditions and the results show the prospects of the method for the enantioselectives introduction of fluoacetate to access a wide variety of highly functionalized fluorinated compounds.
Abstract: Enantioselective aldol reactions with fluoroacetate would enable access to numerous fluorinated analogues of therapeutically important compounds but have been a long-standing unsolved challenge. Now, bioinspired fluoromalonic acid half thioesters (F-MAHTs) have been devised and allow for highly stereoselective reactions with aldehydes under mild organocatalytic conditions.
106 citations
TL;DR: A series of novel malonate derivatives containing quinazolin-4(3H)-one moiety were synthesized and evaluated for their antiviral activities against cucumber mosaic virus (CMV).
46 citations
TL;DR: It is shown that, a combination of docking parameters and structural descriptors of inhibitor compounds can describe the inhibition efficiency on Aβ1-42 peptide.
Abstract: Alzheimer's disease is characterized using amyloid-beta (Aβ) aggregation. The present work was carried out to extend and design a novel quantitative structure-activity relationship (QSAR) model on inhibition efficiency of some of new 2-arylethenylquinoline derivatives against the Aβ1-42 peptide aggregation. The QSAR study, molecular docking and molecular dynamics (MD) simulations were performed to explore the influence of the structural features and investigate the molecular mechanism of ligands interactions with the Aβ1-42 peptide. Using molecular docking was understood that electron donating groups with small size help to create interactions between the ligands and peptide residues to stabilize the conformation of ligands at the binding pocket. QSAR model was developed using the most stable conformations and parameters that obtained from the molecular docking. It is shown that, a combination of docking parameters and structural descriptors of inhibitor compounds can describe the inhibition efficiency on Aβ1-42 peptide. The model exhibited statistically significant results so that the coefficient of determination R2train, Q2LOO, R2ext and GH (goodness of hit) are 0.912, 0.915, 0.836 and 0.804, respectively. The stability and binding modes of the compounds 1 and 13 with the most inhibition efficiency and compounds 12 and 36 with the lowest inhibition efficiency were determined by molecular dynamics simulations in GROMACS package. It is showed that interactions of compounds 1 and 13 are stable after 25ns of trajectories. Based on obtained results, 10 new drug compounds have been designed that provide better inhibition efficiency with the Aβ1-42 peptide than the reference compounds.
32 citations
TL;DR: Important features of benzoxazepine moiety were identified by contour maps and molecular docking study which would be useful to design novel molecules as mTOR inhibitors for the treatment of lung cancer.
32 citations
TL;DR: A bicatalyzed three-component cascade between simple aliphatic enolizable aldehydes, a fluorine source, and keto acids has allowed the diastereoselective and enantioselectives direct synthesis of carbonyl-elongated vicinal fluorohydrins.
Abstract: A bicatalyzed three-component cascade between simple aliphatic enolizable aldehydes, a fluorine source, and keto acids has allowed the diastereoselective and enantioselective direct synthesis of carbonyl-elongated vicinal fluorohydrins. The obtained complex acyclic functionalized molecules, possessing up to four stereogenic centers controlled in usually >95% ee, hold great promise for further synthetic developments and rapid incorporation in bioactive elaborated structures.
24 citations