scholarly journals Molecular Modeling and Implications of a Bacillus .ALPHA.-Amylase that Acquires Enhanced Thermostability and Chelator Resistance by Deletion of an Arginine-glycine Residue

2006 ◽  
Vol 53 (3) ◽  
pp. 193-197 ◽  
Author(s):  
Tadahiro Ozawa ◽  
Kazuaki Igarashi ◽  
Katsuya Ozaki ◽  
Tohru Kobayashi ◽  
Atsuo Suzuki ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Alpha Amylase ◽  
Glycine Residue

scholarly journals Unexpected Enhancement of HDACs Inhibition by MeS Substitution at C-2 Position of Fluoro Largazole

Marine Drugs ◽  
2020 ◽  
Vol 18 (7) ◽  
pp. 344
Author(s):  
Bingbing Zhang ◽  
Zhu-Wei Ruan ◽  
Dongdong Luo ◽  
Yueyue Zhu ◽  
Tingbo Ding ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inhibitory Activity ◽  
Hdac Inhibitor ◽  
Histone Deacetylases ◽  
Hdac Inhibitors ◽  
Good Tolerance ◽  
Glycine Residue ◽  
Molecular Modeling Study ◽  
Rational Explanation ◽  
New Finding

Given our previous finding that fluorination at the C18 position of largazole showed reasonably good tolerance towards inhibitory activity and selectivity of histone deacetylases (HDACs), further modification on the valine residue in the fluoro-largazole’s macrocyclic moiety with S-Me l-Cysteine or Glycine residue was performed. While the Glycine-modified fluoro analog showed poor activity, the S-Me l-Cysteine-modified analog emerged to be a very potent HDAC inhibitor. Unlike all previously reported C2-modified compounds in the largazole family (including our recent fluoro-largazole analogs) where replacement of the Val residue has failed to provide any potency improvement, the S-Me l-Cysteine-modified analog displayed significantly enhanced (five–nine-fold) inhibition of all the tested HDACs while maintaining the selectivity of HDAC1 over HDAC6, as compared to largazole thiol. A molecular modeling study provided rational explanation and structural evidence for the enhanced inhibitory activity. This new finding will aid the design of novel potent HDAC inhibitors.

scholarly journals Anti-ovarian cancer and collagenase, alpha amylase, and aldose reductase inhibition properties of 2′-Hydroxy-5′-methoxyacetophenone with molecular modeling studies

2021 ◽  
Author(s):  
Li Wang ◽  
Yuanyuan Zhi
Keyword(s):  
Ovarian Cancer ◽  
Molecular Modeling ◽  
Cell Lines ◽  
Aldose Reductase ◽  
Alpha Amylase ◽  
Cytotoxic Activities ◽  
Ovarian Cancer Cell Lines ◽  
Ic50 Values ◽  
Docking Calculations ◽  
Molecular Modeling Studies

IntroductionRecently, scientists have tried to increase organic chemistry productions for the treatment of many cancers such as ovarian cancers. In this regard, antioxidant molecules have a special place in the treatment of several cancers. In this work, it is find the inhibition effect of 2′-Hydroxy-5′-methoxyacetophenone on aldose reductase, alpha amylase, and also collagenase enzymes. Also, molecular modeling calculations were performed from comparing the biochemical activity of the 2′-Hydroxy-5′-methoxyacetophenone molecule with these enzymes.Material and methodsThe enzymes used in these calculations are Aldose reductase (AR), Alpha Amylase (Alpha-Amy), and Collagenase from Clostridium histolyticum (Coll), respectively. After the docking calculations were performed, ADME/T analysis parameters were examined in order to calculate the properties of the methoxyacetophenone molecule to be utilized as a drug in the future. For determining of anti-ovarian cancer properties of 2′-Hydroxy-5′-methoxyacetophenone, MTT assay was used on normal (HUVECs), PA-1, Caov-3, and SK-OV-3 cell lines.Results2′-Hydroxy-5′-methoxyacetophenone also revealed significant cytotoxic activities against common ovarian cancer cell lines i.e., PA-1, Caov-3, and SK-OV-3. The IC50 values of 2′-Hydroxy-5′-methoxyacetophenone against PA-1, Caov-3, and SK-OV-3 cell lines were found 271, 326 and 405 µg/mL, respectively.ConclusionsAs mentioned, the 2′-Hydroxy-5′-methoxyacetophenone had significant antioxidant and anti-ovarian cancer properties. It appears that the anti-ovarian cancer effect of 2′-Hydroxy-5′-methoxyacetophenone is due to their antioxidant effects.

6-Gingerol inhibits fungal alpha amylase: Enzyme kinetic and molecular modeling studies

2012 ◽  
Vol 64 (8) ◽  
pp. 607-612 ◽  
Author(s):  
Ignatius Tintu ◽  
Kalarickal Vijayan Dileep ◽  
Chandran Remya ◽  
Anu Augustine ◽  
Chittalakkottu Sadasivan
Keyword(s):  
Molecular Modeling ◽  
Alpha Amylase ◽  
Enzyme Kinetic ◽  
Modeling Studies ◽  
Molecular Modeling Studies

NMR and molecular modeling: application to wine ageing

1998 ◽  
Vol 95 (2) ◽  
pp. 357-365 ◽  
Author(s):  
C. Saucier ◽  
I. Pianet ◽  
M. Laguerre ◽  
Y. Glories
Keyword(s):  
Molecular Modeling ◽  
Wine Ageing

Kemit : an interactive molecular modeling program based on the PHIGS+ standard

1991 ◽  
Vol 88 ◽  
pp. 2497-2503 ◽  
Author(s):  
DJ Vanderveken ◽  
G Baudoux ◽  
F Durant ◽  
DP Vercauteren
Keyword(s):  
Molecular Modeling
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