Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory

2013 ◽  
Vol 15 (47) ◽  
pp. 20447-20455 ◽  
Author(s):  
Zoltán Mucsi ◽  
Gregory A. Chass ◽  
Péter Ábrányi-Balogh ◽  
Balázs Jójárt ◽  
De-Cai Fang ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Catalytic Mechanism ◽  
Dynamic Structure ◽  
Structure Activity Relationship ◽  
Enzyme Inactivation ◽  
Activity Relationship ◽  
Chemical Theory ◽  
Structure Activity ◽  
Bacterial Enzyme ◽  
Geometric Changes

Penicillin's dynamic structure–activity relationship resolved by inelastic neutrons kinetics, NMR and QM/MM-theory. Self-activating geometric changes catalyse bacterial enzyme inactivation.

scholarly journals QUANTUM CHEMICAL STUDY FOR THE TOXICITY PREDICTION OF SULFONAMIDE ANTIBIOTICS WITH QUANTITATIVE STRUCTURE – ACTIVITY RELATIONSHIP

2020 ◽  
Vol 51 (1) ◽  
pp. 7-13
Author(s):  
S. Aydogdu ◽  
Arzu Hatipoglu
Keyword(s):  
Correlation Coefficient ◽  
Quantum Chemical ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Quantum Chemical Descriptors ◽  
Structure Activity ◽  
Qsar Models ◽  
Chemical Descriptors

Sulfonamides are one of the most important classes of chemicals found in the aquatic environment as a pollutant due to excessive consumption. The DFT- B3LYP method with the basis set 6-311++G (d,p) was employed to calculate various quantum chemical descriptors of sulfonamide molecules. A quantitative structure activity relationship (QSAR) study was performed for the toxicity value LD50 of sulfonamides with their quantum chemical descriptors by multi linear regression. The QSAR models were validated by internally and externally. The best multilinear equation with correlation coefficient, R and the cross-validation leave-one-out correlation coefficient, Q2 values were 0.9528 ,0.8556 respectively The results show that the QSAR models have both favourable estimation stability and good prediction power.

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