scholarly journals Synthesis and Characterization of Novel Schiff base Cu(II) Complexes: Antimicrobial and Molecular docking Studies

2017 ◽  
Vol 3 (2) ◽  
pp. 75-90
Author(s):  
AP Arumugam ◽  
G Elango ◽  
S Guhanathan
Keyword(s):  
Molecular Docking ◽  
Metal Complexes ◽  
Spectroscopic Data ◽  
Docking Studies ◽  
Octahedral Geometry ◽  
Synthesis And Characterization ◽  
Glutaric Anhydride ◽  
Molecular Docking Studies ◽  
Ft Ir

N2O2 type complexes of C+2uion have been synthesized by the reaction of Salicylaldehyde/ 3,4-diaminobenzophenone/ acetyl acetoneand glutaric anhydride. The ligands and respective metal complexes was established through spectroscopic data (FT-IR, UV-Vis,1H NMR and 13C NMR). They are non-electrolytic in nature as their molar conductivities (ΛM) in DMSO of 10-3 M solution from the EPR study the complexes proposed to be octahedral geometry. All the metal complexes have been screened for their antibacterial activity andthe predicted binding affinity using molecular docking studies.

Synthesis and characterization of Co(ii) and Fe(ii) peptide conjugates as hydrolytic cleaving agents and their preferential enantiomeric disposition for CT-DNA: structural investigation of l-enantiomers by DFT and molecular docking studies

RSC Advances ◽  
2015 ◽  
Vol 5 (88) ◽  
pp. 72121-72131 ◽  
Author(s):  
Sabiha Parveen ◽  
Mohammad Usman ◽  
Sartaj Tabassum ◽  
Farukh Arjmand
Keyword(s):  
Molecular Docking ◽  
Structural Investigation ◽  
Docking Studies ◽  
Synthesis And Characterization ◽  
Hydrolytic Cleavage ◽  
Peptide Conjugates ◽  
Molecular Docking Studies ◽  
Pbr322 Dna ◽  
Ct Dna

Molecular docked model of Co(ii) peptide conjugate with DNA and the mechanism of hydrolytic cleavage of pBR322 DNA.

Molecular Docking Studies of the Antitumoral Activity and Characterization of New Chalcone

2015 ◽  
Vol 15 (17) ◽  
pp. 1743-1749 ◽  
Author(s):  
Aurelio San-Martin ◽  
Viviana Donoso ◽  
Sergio Leiva ◽  
Mitchell Bacho ◽  
Solange Nunez ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Antitumoral Activity ◽  
Molecular Docking Studies

Inhibition Profiling of Urease and Carbonic Anhydrase II by High- Throughput Screening and Molecular Docking Studies of Structurally Diverse Organic Compounds

2020 ◽  
Vol 17 ◽  
Author(s):  
Majid Ali ◽  
Syed Majid Bukhari ◽  
Asma Zaidi ◽  
Farhan A. Khan ◽  
Umer Rashid ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Carbonic Anhydrase ◽  
Metal Complexes ◽  
Organic Compounds ◽  
High Throughput ◽  
High Throughput Screening ◽  
Docking Studies ◽  
Carbonic Anhydrase Ii ◽  
Molecular Docking Studies ◽  
Ic50 Values

Background:: Structurally diverse organic compounds and available drugs were screened against urease and carbonic anhydrase II in a formulation acceptable for high-throughput screening. Objective: The study was conducted to find out potential inhibitors of urease and carbonic anhydrase II. Methods:: Quantification of the possible HITs was carried out by determining their IC50 values. Results and Discussion:: of several screened compounds including derivatives of oxadiazole, coumarins, chromane-2, 4- diones and metal complexes of cysteine-omeprazole showed promising inhibitory activities with IC50 ranging from 47 μM to 412 μM against the urease. The interactions of active compounds with active sites of enzymes were investigated through molecular docking studies which revealed that (R)-1-(4-amino-4-(5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl) butyl) guanidine possessing IC50 of 47 μM, interacts with one of the nickel metal atom of urease besides further interactions as predictable hydrogen bonds with KCX490, Asp633, His492, His407 and His409 along with Ala440 and 636. Bi-ligand metal complexes of 4-aminoantipyrine based Schiff bases showed activation of urease with AC50 ranging from 68 μM to 112 μM. Almost 21 compounds with varying functional groups including pyrimidines, oxadiazoles, imidazoles, hydrazides and tin based compounds were active carbonic anhydrase II inhibitors presenting 98 μM to 390 μM IC50 values. Several N-substituted sulfonamide derivatives were inactive against carbonic anhydrase II. Conclusion:: Among all the screened compounds, highly active inhibitor of carbonic anhydrase II was (4-(3- hydroxyphenyl)-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)phenyl) methanone with IC50 of 98.0 μM. This particular compound showed metallic interaction with Zn ion of carbonic anhydrase II through hydroxyl group of phenyl ring.

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