tert-Butylhydroperoxide (TBHP) mediated oxidative cross-dehydrogenative coupling of quinoxalin-2(1H)-ones with 4-hydroxycoumarins, 4-hydroxy-6-methyl-2-pyrone and 2-hydroxy-1,4-naphthoquinone under metal-free conditions

2020 ◽  
Vol 18 (33) ◽  
pp. 6537-6548
Author(s):  
Suraj Sharma ◽  
Nibedita Baruah Dutta ◽  
Mayurakhi Bhuyan ◽  
Babulal Das ◽  
Gakul Baishya
Keyword(s):  
Lipinski’S Rule ◽  
Metal Free ◽  
Dehydrogenative Coupling ◽  
Tert Butylhydroperoxide ◽  
Lipinski’S Rule Of Five

We unveil an operationally robust route to three new libraries of quinoxalin-2(1H)-one derivatives which show drug-like properties evaluated by Lipinski's rule of five.

scholarly journals Correction: tert-Butylhydroperoxide (TBHP) mediated oxidative cross-dehydrogenative coupling of quinoxalin-2(1H)-ones with 4-hydroxycoumarins, 4-hydroxy-6-methyl-2-pyrone and 2-hydroxy-1,4-naphthoquinone under metal-free conditions

2020 ◽  
Vol 18 (35) ◽  
pp. 6965-6966
Author(s):  
Suraj Sharma ◽  
Nibedita Baruah Dutta ◽  
Mayurakhi Bhuyan ◽  
Babulal Das ◽  
Gakul Baishya
Keyword(s):  
Metal Free ◽  
Dehydrogenative Coupling ◽  
Tert Butylhydroperoxide

Correction for ‘tert-Butylhydroperoxide (TBHP) mediated oxidative cross-dehydrogenative coupling of quinoxalin-2(1H)-ones with 4-hydroxycoumarins, 4-hydroxy-6-methyl-2-pyrone and 2-hydroxy-1,4-naphthoquinone under metal-free conditions’ by Suraj Sharma et al., Org. Biomol. Chem., 2020, 18, 6537–6548, DOI: 10.1039/D0OB01304H.

Structure-Based De Novo Design and Docking Studies of 5(S)-Methyl-L-Proline Containing Peptidomimetic Compounds as Dipeptidyl Peptidase-4 Inhibitors

2021 ◽  
Vol 19 ◽  
Author(s):  
Anuradha K. Gajjar ◽  
Chirag D. Pathak
Keyword(s):  
Binding Sites ◽  
De Novo ◽  
Docking Study ◽  
Dipeptidyl Peptidase ◽  
Pharmacokinetic Studies ◽  
Dipeptidyl Peptidase 4 ◽  
Lipinski’S Rule ◽  
Promising Therapeutic Approach ◽  
Dipeptidyl Peptidase 4 Inhibitors ◽  
Lipinski’S Rule Of Five

Background: Diabetes affects millions of people worldwide, with predicted numbers of about 700 million adults affected by 2045. Among the several anti-diabetic drug therapies available in the market, Dipeptidyl Peptidase-4 (DPP-4) inhibitors have emerged as a promising therapeutic approach with scope for exploration in the segment of peptidomimetics. Objective: Series of proline-containing peptidomimetic compounds were designed and investigated for their drug-likeness through Lipinski’s rule of five, lead-likeness through the rule of three, predictive pharmacokinetic studies (absorption, distribution, metabolism, and excretion), and toxicity properties through in-silico approaches. The designed compounds were evaluated for their interactions with binding sites of the enzyme DPP-4 using an extra precision docking approach. Methods: Proline-containing peptidomimetic compounds were designed rationally. Drug-likeness and lead-likeness properties were calculated using Schrödinger Maestro v11.2 software. ADME and toxicity properties were predicted using PreADMET version 2.0. Docking study was performed using Schrödinger Maestro v11.2 software, and ligands for the study were designed using MarvinSketch software. Results: 5(S)-methyl-L-proline containing 17 ligands were designed. All of them were found to obey Lipinski’s rule of five. Compounds were found to have good ADME profile and low toxicity predictions. Conclusion: Four compounds were found to have good interactions with DPP-4 binding sites and hence created the scope to develop a DPP-4 inhibitors containing 5(S)-methyl-L-proline moiety.

Metal-Free Visible-Light-Induced C–H/C–H Cross-Dehydrogenative-Coupling of Quinoxalin-2(H)-ones with Simple Ethers

2018 ◽  
Vol 6 (12) ◽  
pp. 17252-17257 ◽  
Author(s):  
Wei Wei ◽  
Leilei Wang ◽  
Huilan Yue ◽  
Pengli Bao ◽  
Weiwei Liu ◽  
...  
Keyword(s):  
Visible Light ◽  
Metal Free ◽  
Dehydrogenative Coupling

ChemInform Abstract: DIAD-Mediated Metal-Free Cross Dehydrogenative Coupling Between Tertiary Amines and α-Fluorinated Sulfones.

ChemInform ◽  
2013 ◽  
Vol 44 (44) ◽  
pp. no-no
Author(s):  
Weizhou Huang ◽  
Chuanfa Ni ◽  
Yanchuan Zhao ◽  
Jinbo Hu
Keyword(s):  
Tertiary Amines ◽  
Metal Free ◽  
Dehydrogenative Coupling

scholarly journals Molecular Docking Studies of Flavonoids from Andrographis paniculata as Potential Acetylcholinesterase, Butyrylcholinesterase and Monoamine Oxidase Inhibitors Towards the Treatment of Neurodegenerative Diseases

2020 ◽  
Vol 11 (3) ◽  
pp. 9871-9879
Keyword(s):  
Molecular Docking ◽  
Monoamine Oxidase ◽  
Neurodegenerative Diseases ◽  
Docking Studies ◽  
Monoamine Oxidase Inhibitors ◽  
Andrographis Paniculata ◽  
Lipinski’S Rule ◽  
Bioinformatic Tools ◽  
Pubchem Database ◽  
Lipinski’S Rule Of Five

Neurodegenerative diseases have been characterized by loss of neuron structures as well as their functions. This study was designed to assess molecular docking of flavonoids from Andrographis paniculata as potential acetylcholinesterase, butyrylcholinesterase, and monoamine oxidase inhibitors in the treatment of neurodegenerative diseases. Eight identified possible inhibitors of acetylcholinesterase, butyrylcholinesterase, and monoamine oxidase from Andrographis paniculata were retrieved from the PubChem database. The molecular docking, ADMET, and Lipinski’s rule of five were examined using different bioinformatic tools. It was shown that only rutin has the highest binding affinity (-12.6 kcal/mol) than the standard used. ADMET results demonstrated that all the eight compounds are druggable candidates except rutin. Also, only tangeritin has a blood-brain barrier (BBB) permeation potential. Hence, it can be deduced that all flavonoid compounds from Andrographis paniculata are orally druggable, which can make them useful in the treatment of neurodegenerative diseases better than donepezil.

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