Synthesis, Molecular Modeling, Quantum Mechanical Calculations and ADME Estimation Studies of Benzimidazole-Oxadiazole Derivatives as Potent Antifungal Agents

2021 ◽  
pp. 132095
Author(s):  
Ulviye Acar Çevik ◽  
Ismail Celik ◽  
Ayşen Işık ◽  
Renjith Raveendran Pillai ◽  
Trina Ekawati Tallei ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Antifungal Agents ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Oxadiazole Derivatives

scholarly journals Three New Spongian Diterpenes from the Fijian Marine Sponge Spongia sp

2009 ◽  
Vol 4 (3) ◽  
pp. 1934578X0900400 ◽  
Author(s):  
Harald Gross ◽  
Anthony D. Wright ◽  
Uwe Reinscheid ◽  
Gabriele M. König
Keyword(s):  
Molecular Modeling ◽  
Marine Sponge ◽  
Spectroscopic Data ◽  
Chemical Investigation ◽  
Complete Analysis ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Fiji Islands ◽  
Combined Strategy ◽  
Spongian Diterpene

Chemical investigation of the marine sponge Spongia sp., collected from the Fiji Islands resulted in the isolation of three new furanoditerpenoids 1-3, along with the known compounds epispongiatriol (4) and 17,19-dihydroxyspongia-13(16),14-dien-2,3-dione (5) While 1 is a new spongian diterpene with a modified oxidation pattern, compounds 2 and 3 represent two new ring A-contracted spongians, displaying a novel and unprecedented nor-spongian carbon skeleton. Despite their labile nature the structures could be established through a combined strategy including complete analysis of spectroscopic data (NMR, MS), molecular modeling and quantum-mechanical calculations.

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

New quinoxalin‐1,3,4‐oxadiazole derivatives: Synthesis, characterization, in vitro biological evaluations, and molecular modeling studies

2021 ◽  
Author(s):  
Roghieh Mirzazadeh ◽  
Mohammad S. Asgari ◽  
Ebrahim Barzegari ◽  
Keyvan Pedrood ◽  
Maryam Mohammadi‐Khanaposhtani ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Modeling Studies ◽  
Oxadiazole Derivatives ◽  
Molecular Modeling Studies

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole
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