Mannich reaction derived novel boron complexes with amine-bis(phenolate) ligands: Synthesis, spectroscopy and in vitro/in silico biological studies

2020 ◽  
Vol 927 ◽  
pp. 121542
Author(s):  
Ahmet Kilic ◽  
Levent Beyazsakal ◽  
Mesut Işık ◽  
Cüneyt Türkeş ◽  
Adem Necip ◽  
...  
Keyword(s):  
Mannich Reaction ◽  
In Silico ◽  
Biological Studies ◽  
Phenolate Ligands ◽  
Boron Complexes

scholarly journals Synthesis, in vitro Antimicrobial Evaluation, Molecular Docking Studies and ADME Prediction of Furan-2-yl-Morpholinophenylpyrimidine Derivatives

2021 ◽  
Vol 33 (5) ◽  
pp. 1090-1098
Author(s):  
M.R. Ezhilarasi ◽  
A.B. Senthieel Khumar ◽  
P. Elavarasan
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
In Silico Docking ◽  
E Coli ◽  
Biological Studies ◽  
Antimicrobial Evaluation ◽  
Microbial Strains ◽  
In Silico Molecular Docking

A new series of novel 4-(furan-2-yl)-6-(4-morpholinophenyl)pyrimidine-amines (4a-c) were synthesized and characterized by elemental analysis and spectral analysis like IR, 1D 1H & 13C NMR. The synthesized compounds 4a-c were evaluated for their biological studies. The zone of inhibitions were examined for synthesized compounds 4a-c besides the identical set of microbial strains, especially that compound 4a against S. aureus, S. pyogenes, E. coli, compound 4b against P. aeruginosa has excellent antibacterial activity. Compound 4c shows good inhibition against C. albicans. Also in silico molecular docking and ADME predictions were carried for all the compounds. The docking studies were examined by two different proteins like 1UAG protein and 1OQA protein. in silico docking provides of the compounds have good docking score compared with the standard. In the ADME predictions all the compounds were met criteria. The synthesized compounds all of them obeyed the drug-likeness properties.

Synthesis, In silico and Biological Studies of Thiazolyl-2h-chromen-2-one Derivatives as Potent Antitubercular Agents

2020 ◽  
Vol 16 (5) ◽  
pp. 511-522 ◽  
Author(s):  
Bhagwat S. Jadhav ◽  
Ramesh S. Yamgar ◽  
Rajesh S. Kenny ◽  
Suraj N. Mali ◽  
Hemchandra K. Chaudhari ◽  
...  
Keyword(s):  
Schiff Base ◽  
In Silico ◽  
Antitubercular Activity ◽  
Inhibition Mechanism ◽  
Mycobacterium Tuberculosis H37rv ◽  
Schiff Base Derivatives ◽  
Biological Studies ◽  
H37rv Strain ◽  
Modeling Software

Background: A series of new six thiazolyl-2-amine-based Schiff base derivatives (4a-4f) were synthesized by a sequential multistep reaction starting with Salicylaldehyde. Methods: All the Schiff base derivatives were screened in-vitro for their antibacterial activity against Mycobacterium tuberculosis (H37RV strain) ATCC No-27294. The synthesized compounds were characterized by FTIR, 1H-NMR, 13C-NMR and Mass spectrometry. Results: Among the compounds tested, 4c and 4f derivatives exhibited potent antitubercular activity against M. tuberculosis at MIC 6.25 μg/mL. Conclusion: We extended our study to explore the inhibition mechanism by conducting molecular docking analysis by using Schrodinger’s molecular modeling software. All the newly synthesized compounds were found to be in-silico AMES test non-toxic and non-carcinogens. The good Qikprop’s Absorption, Distribution, Metabolism and Excretion (ADMET) would definitely help the researchers in order to make more potent Anti-TB agents.

In vitro and in silico biological studies of novel thiazolo[3,2-a]pyrimidine-6-carboxylate derivatives

2013 ◽  
Vol 23 (1) ◽  
pp. 168-180 ◽  
Author(s):  
Kundapura Umesha ◽  
Balladka K. Sarojini ◽  
Chenna G. Darshan Raj ◽  
V. Bhanuprakash ◽  
R. Yogisharadhya ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Studies

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

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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