Design, synthesis, DFT calculations, molecular docking and antimicrobial activities of novel cobalt, chromium metal complexes of heterocyclic moiety-based 1,3,4-oxadiazole derivatives

2021 ◽  
pp. 1-14
Author(s):  
Taoufik Rohand ◽  
Hicham Ben EL Ayouchia ◽  
Hafid Achtak ◽  
Adib Ghaleb ◽  
Yavuz Derin ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Antimicrobial Activities ◽  
Cobalt Chromium ◽  
Design Synthesis ◽  
Oxadiazole Derivatives ◽  
Heterocyclic Moiety

Structure-based rational design, synthesis, crystal structure, DFT and molecular docking of 1,4-benzene dicarboxamide isomers with application as hardeners

2019 ◽  
Vol 43 (21) ◽  
pp. 7972-7983
Author(s):  
Meenu Teotia ◽  
Nazia Tarannum ◽  
Mohit Chauhan ◽  
Rakesh Kumar Soni
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Dft Calculations ◽  
Epoxy Resins ◽  
Rational Design ◽  
Antimicrobial Properties ◽  
Molecular Structures ◽  
Design Synthesis ◽  
Curing Agents

Molecular structures of two isomers have been investigated by SXRD analysis and DFT calculations and the isomers are assessed for their antimicrobial properties and as curing agents for epoxy resins.

Design, synthesis and molecular docking studies of novel piperazine metal complexes as potential antibacterial candidate against MRSA

2021 ◽  
Vol 1232 ◽  
pp. 130047
Author(s):  
H.S. Nagendra Prasad ◽  
A.P. Ananda ◽  
S. Najundaswamy ◽  
S. Nagashree ◽  
L. Mallesha ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Metal Complexes ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies

scholarly journals Design, Synthesis, Molecular Docking and Antimicrobial Evaluation of Some Tosyl Carbamate Derivatives

2020 ◽  
Vol 32 (4) ◽  
pp. 783-788
Author(s):  
Panneerselvam Kalaivani ◽  
Jayaraman Arikrishnan ◽  
Mannuthusamy Gopalakrishnan
Keyword(s):  
Molecular Docking ◽  
Antimicrobial Activities ◽  
Bacterial Strains ◽  
Design Synthesis ◽  
Spectral Techniques ◽  
Antibacterial And Antifungal Activities ◽  
Docking Method ◽  
Antimicrobial Evaluation ◽  
Antibacterial And Antifungal ◽  
In Silico Molecular Docking

A series of tosyl carbamates have been synthesized and screened for their antibacterial and antifungal activities. All the synthesized compounds were characterized by spectral techniques (IR, 1H, 13C NMR and mass) and elemental analysis. in silico Molecular docking method was performed to study their antimicrobial activity against the target protein 1T9U. Compound 27 showed good antibacterial activity against Gram-positive and Gram-negative bacterial strains and compound 19 showed good antifungal activity. Molecular docking results revealed that the compound 19 exhibits minimum CDOCKER energy. Tosyl carbamate derivatives having good antimicrobial activities compared to that standard and all the synthesized compounds exhibits moderate CDOCKER scores.

Design, synthesis, and molecular docking of novel 3,5‐disubstituted‐1,3,4‐oxadiazole derivatives as iNOS inhibitors

2021 ◽  
Author(s):  
Meric Koksal ◽  
Ayca Dedeoglu‐Erdogan ◽  
Marwa Bader ◽  
Enise E. Gurdal ◽  
Wolfgang Sippl ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Design Synthesis ◽  
Oxadiazole Derivatives ◽  
Inos Inhibitors
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