scholarly journals Generalized Gelfand–Yaglom formula for a discretized quantum mechanic system

2021 ◽  
Vol 62 (9) ◽  
pp. 092102
Author(s):  
Meredith Shea
Keyword(s):  
Quantum Mechanic

A new approach to understanding structure, functions and classificasion of GABA-benzodiazepine receptor complex, a molecular target for creation of new anticonvulsants on the base of inhibitory amino acids

2016 ◽  
Vol 14 (3) ◽  
pp. 34-45 ◽  
Author(s):  
Georgii N. Shilov ◽  
Oleg N. Bubel ◽  
Petr D. Shabanov
Keyword(s):  
Amino Acids ◽  
Quantum Mechanic ◽  
Gaba Receptors ◽  
Molecular Geometry ◽  
Benzodiazepine Receptor ◽  
Behavioral Effect ◽  
Nootropic Activity ◽  
Receptor Complex ◽  
Active Centers ◽  
Inhibitory Amino Acids

The GABA molecule was shown to the methods of quantum mechanic characteristics and molecular geometry has three conformational states: linear (GABA-1 conformer), cyclic (GABA-2 comformer) and bucket-like (GABA-3 conformer). The play different functions in the brain neurons: cyclic and bucket-like conformers play role of endogenous transmitters, and linear conformer participates in neuronal metabolism. The theoretical conformational analysis shows there are two types of GABA receptors in the CNS neurons: GABA-2 receptors, agonists of which are cyclic conformer of GABA, glycine and β-alanine and antagonists are bemegride, pentilentetrazol and strychnine; and GABA-3 receptors, agonists of which is bucket-like conformer of GABA and antagonists are picrotoxin and bicuculline. Anticonvulsive and other behavioral effects of derivatives of barbituric acid, benzazepine, benzodiazepine, gidantoine, succinimide and oxasolidindione are realized probably via GABA-2 receptors to switch on them the following functional centers of their structure are nessesary: α, γ and [δ-ε] for barbitirates; β, [δ-ε] and γ for carbamazepine; β and [δ-ε] for benzodiazepine derivatives, gabapentine and vigabatrine; α, β, γ and [δ-ε] for gidantoine and oxasolidindione derivatives; α, β, γ for succinimide derivatives. The power of any behavioral effect of anticonvulsants and inhibitory amino acids depends on power, location and numbers of hydrogen bounds developed between active centers of pharmacophore of anticonvulsant or inhibitory amino acids and active centers of functional skeleton of GABA-2 receptor complex, these properties determine absense of nootropic activity in anticonvulsive drugs and presense of them in inhibitory amino acids. It is concluded there are perspectives of synthesis of conpounds, pharmacophore of which should be like as cyclic conformer of GABA, glycine and β-alanine on their quantum mechanic characteristics and molecular geometry

scholarly journals Solving the spheroidal wave equation with s=3/2 by super-symmetric quantum mechanic

2012 ◽  
Vol 61 (12) ◽  
pp. 121101
Author(s):  
Guo Wei-Qi ◽  
Tian Gui-Hua ◽  
Dong Kun
Keyword(s):  
Wave Equation ◽  
Quantum Mechanic ◽  
Symmetric Quantum

Investigating the Impact of Different Acrylamide (Electrophilic Warhead) on Osimertinib’s Pharmacological Spectrum by Molecular Mechanic and Quantum Mechanic Approach

2020 ◽  
Vol 23 ◽  
Author(s):  
Harun Patel ◽  
Iqrar Ahmad ◽  
Harsha Jadhav ◽  
Rahul Pawara ◽  
Deepak Lokwani ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Quantum Mechanic ◽  
Structural Modification ◽  
Molecular Mechanic ◽  
Small Cell ◽  
Small Cell Lung ◽  
Lung Cancers ◽  
Mechanic Approach ◽  
Bioinformatics Study ◽  
The Impact

Background: Lung cancer has become the prominent cause of the cancer-related deaths globally. More than 80 % of all lung cancers have been diagnosed with Non- Small Cell Lung Cancer (NSCLC). The USFDA approved osimertinib to treat patients with metastatic T790M EGFR NSCLC on a regular basis in March 2017. Recently, C797S mutation to osimertinib has been reported, which indicates the need for structural modification to overcome the problem of mutation. Objective: In this bioinformatics study, we have evaluated the impact of various acrylamide as an electrophilic warhead on the activity and selectivity of osimertinib. Result: Osimertinib analouge 48, 50, 60, 61, 67, 75, 80, 86, 89, 92, 93, 116 and 124 were the most active and selective compounds against T790M EGFR mutants compared to Osimertinib. Conclusion: These compounds also showed less inclination towards WT-EGFR.

Halide-Stabilizing Residues of Haloalkane Dehalogenases Studied by Quantum Mechanic Calculations and Site-Directed Mutagenesis†

Biochemistry ◽  
2002 ◽  
Vol 41 (48) ◽  
pp. 14272-14280 ◽  
Author(s):  
Michal Boháč ◽  
Yuji Nagata ◽  
Zbyněk Prokop ◽  
Martin Prokop ◽  
Marta Monincová ◽  
...  
Keyword(s):  
Quantum Mechanic ◽  
Site Directed Mutagenesis ◽  
Directed Mutagenesis
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