scholarly journals Synthesis, characterization, in silico, and in vitro biological screening of coordination compounds with 1,2,4-triazine based biocompatible ligands and selected 3d-metal ions

Heliyon ◽  
2020 ◽  
Vol 6 (10) ◽  
pp. e05144
Author(s):  
Rugmini Ammal P ◽  
Anupama R. Prasad ◽  
Abraham Joseph
Keyword(s):  
Metal Ions ◽  
In Silico ◽  
Coordination Compounds ◽  
Biological Screening

Synthesis and structural elucidation for new pyrano thiazole complexes: Biological screening and effects on DNA through in-vitro and in-silico approaches

2021 ◽  
Vol 332 ◽  
pp. 115844
Author(s):  
Seraj Omar Alzahrani ◽  
Ahmed M. Abu-Dief ◽  
Kholood Alkhamis ◽  
Fatmah Alkhatib ◽  
Tarek El-Dabea ◽  
...  
Keyword(s):  
In Silico ◽  
Structural Elucidation ◽  
Biological Screening

Manganese coordination compounds of mefenamic acid: In vitro screening and in silico prediction of biological activity

2019 ◽  
Vol 190 ◽  
pp. 1-14 ◽  
Author(s):  
Alketa Tarushi ◽  
George D. Geromichalos ◽  
Dimitris P. Kessissoglou ◽  
George Psomas
Keyword(s):  
Biological Activity ◽  
Mefenamic Acid ◽  
In Silico ◽  
Coordination Compounds ◽  
In Vitro Screening ◽  
In Silico Prediction

Synthesis, In Vitro Biological Screening, and In Silico Computational Studies of Some Novel Imidazole-2-thiol Derivatives

2018 ◽  
Vol 56 (2) ◽  
pp. 539-551 ◽  
Author(s):  
Drashti G. Daraji ◽  
Kinjal D. Patel ◽  
Hitesh D. Patel ◽  
Dhanji P. Rajani
Keyword(s):  
In Silico ◽  
Computational Studies ◽  
Biological Screening

IN VITRO/IN SILICO CHARACTERIZATION OF ACTIVE AND PASSIVE STRESSES IN CARDIAC MUSCLE

2012 ◽  
Vol 10 (2) ◽  
pp. 171-188 ◽  
Author(s):  
Markus Boel ◽  
Oscar J. Abilez ◽  
Ahmed N Assar ◽  
Christopher K. Zarins ◽  
Ellen Kuhl
Keyword(s):  
Cardiac Muscle ◽  
In Silico ◽  
In Silico Characterization

Synthesis, Spectral and Antimicrobial Investigation of 2-(Naphthalenel-ylamino)-2- Phenylacetonitrile and 1, 10-Phenanthroline with Five Divalent Transition Metal Ions

2019 ◽  
Vol 10 (01) ◽  
Author(s):  
Mohammed Al-Amery1 ◽  
Ashraf Saad Rasheed ◽  
Dina A. Najeeb
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Transition Metal Ions ◽  
Molar Conductance ◽  
Octahedral Geometry ◽  
Mixed Ligand ◽  
Gram Negative Bacteria ◽  
Magnetic Studies ◽  
Gram Positive Bacteria

Five new mixed ligand metal complexes have been synthesized by the reaction of divalent transition metal ions (Hg, Ni, Zn, Cu and Cd) with 2-(naphthalen-l-ylamino)-2-phenylacetonitrile (L1 ) and 1,10-phenanthroline (L2). The coordination likelihood of the two ligands toward metal ions has been suggested in the light of elemental analysis, UV-Vis spectra, FTIR, 1H-NMR, flam atomic absorption, molar conductance and magnetic studies. Results data suggest that the octahedral geometry for all the prepared complexes. Antibacterial examination of synthesized complexes in vitro was performed against four bacterias. Firstly, Gram-negative bacteria namely, Pseudomonas aerugin and Escherichia. Secondly, Gram-positive bacteria namely, Bacillus subtilis, Staphylococcuaurouss. Results data exhibit that the synthesized complexes exhibited more biological activity than tetracycline pharmaceutical.

Role of 4-O Galloylchlorogenic Acid in Lung Cancer- An Insilico Approach

2017 ◽  
Vol 9 (5) ◽  
Author(s):  
Jaynthy C. ◽  
N. Premjanu ◽  
Abhinav Srivastava
Keyword(s):  
Lung Cancer ◽  
Cell Proliferation ◽  
In Silico ◽  
Computational Study ◽  
Regulation Mechanism ◽  
Down Regulation ◽  
Fruit Extract ◽  
In Vitro Techniques ◽  
Discovery Studio

Cancer is a major disease with millions of patients diagnosed each year with high mortality around the world. Various studies are still going on to study the further mechanisms and pathways of the cancer cell proliferation. Fucosylation is one of the most important oligosaccharide modifications involved in cancer and inflammation. In cancer development increased core fucosylation by FUT8 play an important role in cell proliferation. Down regulation of FUT8 expression may help cure lung cancer. Therefore the computational study based on the down regulation mechanism of FUT8 was mechanised. Sapota fruit extract, containing 4-Ogalloylchlorogenic acid was used as the inhibitor against FUT-8 as target and docking was performed using in-silico tool, Accelrys Discovery Studio. There were several conformations of the docked result, and conformation 1 showed 80% dock score between the ligand and the target. Further the amino acids of the inhibitor involved in docking were studied using another tool, Ligplot. Thus, in-silico analysis based on drug designing parameters shows that the fruit extract can be studied further using in-vitro techniques to know its pharmacokinetics.

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