Antioxidant, Antimicrobial, Molecular Docking Studies of Novel 2,6-bis(1,3-Thiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)pyridine and its Cu(II) and Ni(II) Complexes

2020 ◽  
Vol 5 (2) ◽  
pp. 103-108
Author(s):  
Madavi Sunitha ◽  
G. Venkateshappa ◽  
G. Ramesh ◽  
Jayanna Kengaiah ◽  
G. Shivaraja ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Antioxidant Activity ◽  
Molecular Docking ◽  
Metal Complexes ◽  
13C Nmr ◽  
Human Erythrocyte ◽  
Esr Spectra ◽  
Docking Studies ◽  
Ft Ir ◽  
Parent Ligand

In the present study, a novel ligand 2,6-bis(1,3-thiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)pyridine and its Cu(II) and Ni(II) complexes were synthesized. All the synthesized compounds have been characterized by 1H & 13C NMR, mass, UV, FT-IR and ESR spectra. The antioxidant activity of the ligand and its Cu(II) and Ni(II) complexes were evaluated by the percentage of inhibition of 1,1-diphenyl- 2-picryl hydrazyl (DPPH) and compounds found to be potent antioxidants. Also, synthesized compounds showed a mild antimicrobial activity in comparison with standard drugs. Copper(II) complexes showed a good antimicrobial activity than the parent ligand and nickel(II) complex. Interestingly, ligand and its metal complexes exhibit non-toxicity as they did not cause any effect to human erythrocyte.

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.

scholarly journals BIOLOGICAL ACTIVITY AND MOLECULAR DOCKING OF 2’-BROMO-4-METHOXY-3-NITRO BENZIL, 2,2’-DIBROMO BENZIL, AND 4,4’-DICHLORO BENZIL

2018 ◽  
Vol 11 (8) ◽  
pp. 351
Author(s):  
Nithya G ◽  
Sudha R ◽  
Charles C Kanakam
Keyword(s):  
Antimicrobial Activity ◽  
Antioxidant Activity ◽  
Biological Activity ◽  
Molecular Docking ◽  
Cell Growth ◽  
Antibacterial Activities ◽  
Docking Studies ◽  
Cytotoxic Effects ◽  
Further Development ◽  
Antibacterial And Antioxidant Activity

Objective: A series of benzil compounds have been synthesized by oxidation of corresponding benzoins which in turn were prepared from respective aldehydes. Using this protocol, three new benzils were prepared in good-to-excellent yields and their biological activity has been delineated.Methods: Molecular docking studies were conducted to validate the obtained pharmacological data and to provide understandable evidence for the observed antimicrobial activity of all synthesized compounds. Several benzils exhibited excellent antimicrobial and cytotoxic activity. To determine the cytotoxic effects, we used an MTT viability assay.Results: The results showed that cell growth is significantly lower in extract-treated cells compared to untreated control. The effect of inhibition of cell growth was shown in different concentration dosages for cytotoxic, antibacterial, and antioxidant activity in vitro.Discussion: The antimicrobial activity results indicated that some of the tested compounds showed the most promising antibacterial activities. These observations may promote a further development of our research in this field. The antioxidant activity was also performed for the compound benzil and its substituted analogs.

Synthesis, Characterization and Biological Activities of a Novel Mannich Base 2-[(3,4-dimethoxyphenyl)(pyrrolidinyl) methyl]cyclohexanone and its Complexes with Cu(II), Ni(II), Co(II) and Fe(II) Ions

2018 ◽  
Vol 68 (12) ◽  
pp. 2845-2849
Author(s):  
Muhammad Liaqat ◽  
Tariq Mahmud ◽  
Muhammad Ashraf ◽  
Muhammad Muddassar ◽  
Muhammad Imran ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Metal Complexes ◽  
13C Nmr ◽  
Electronic Spectra ◽  
Mannich Base ◽  
Biological Activities ◽  
Antibacterial Activities ◽  
Docking Studies ◽  
Ft Ir ◽  
Metal Ligand

The titled Mannich base 2-[(3,4-dimethoxyphenyl)(pyrrolidin-1-yl)methyl]cyclohexanone (DPC) was synthesized by condensing 3,4-dimethoxybenzaldehyde, pyrrolidine and cyclohexanone. The synthesis was carried out by using ethanol as solvent. The development of the reaction was monitored on TLC. The complexation of synthesized Mannich base was carried out with Cu(II) chloride, Co(II) chloride, Ni(II) chloride and Fe(II) chloride. The structures of the synthesized Mannich base and its complexes were confirmed by FT-IR, UV-Vis, 1H-NMR, 13C-NMR, MS and TGA techniques. The proposed geometries of the metal complexes were established on the basis of metal/ligand ratio through AAS/ICP and electronic spectra. The synthesized compounds were evaluated for their antiurease and antibacterial activities. The complex with Co(II) show potent antiurease and antibacterial activity. The nature of SAR of Co(II) has been demonstrated using docking studies.

Identification of 3-Bromo-1-Ethyl-1H-Indole as a Potent Anticancer Agent with Promising Inhibitory Effects on GST Isozymes

2020 ◽  
Vol 20 ◽  
Author(s):  
Can Yılmaz ◽  
Sevki Arslan ◽  
Dogukan Mutlu ◽  
Metin Konus ◽  
Abdussamet Kayhan ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Antioxidant Activity ◽  
13C Nmr ◽  
Anticancer Agents ◽  
Biological Properties ◽  
Docking Studies ◽  
Pharmaceutical Chemistry ◽  
Live Cells ◽  
1H And 13C Nmr ◽  
Antioxidant And Antimicrobial Activity

Background: Indole based heterocyclic compounds plays important roles in pharmaceutical chemistry due to their unexpected biological and pharmacological properties. Objective: Herein, we describe novel biological properties (antioxidant, antimicrobial and anticancer) of 3-bromo-1-ethyl-1H-indole (BEI) structure. Method: BEI was synthesized from 1-Methyl-2-phenylindole and N-bromosuccinimide and were characterized by using 1H and 13C NMR. 1H and 13C NMR. Cytotoxity was determined by MTT assay. Apoptosis analysis of BEI was determined by Arthur™ imagebased Cytometer. Different methods was applied to assessed the antioxidant activity of BEI. Molecular docking studies were conducted to determine the interactions of bonding between GST isozymes and BEI. Results: According to the antioxidant and antimicrobial activity assays, BEI compound showed less total antioxidant activity compared to trolox standard whereas it showed moderate antimicrobial activity against Aspergillus niger and Phytophora eryhtrospora. Notably, BEI compound demonstrated substantial selective cytotoxicity for the first time towards cancer cell lines and there existed significant decrease in the percentage of live cells treated with BEI, in comparison to the control ones. Interestingly, BEI exhibited a promising glutathione S-transferase isozymes inhibition. Conclusion: The results of this study suggest that BEI seems to be a promising molecule to be used in design of new anticancer agents that provide superiority to present commercial anticancer drugs.

Hydroxyenone Derivatives: In vitro Anti-malarial and Docking Studies against P. falciparum

2020 ◽  
Vol 20 (2) ◽  
pp. 237-243 ◽  
Author(s):  
Aarti Dalal ◽  
Parvin Kumar ◽  
Radhika Khanna ◽  
Dinesh Kumar ◽  
Deepika Paliwal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
13C Nmr ◽  
Antimalarial Activity ◽  
Docking Studies ◽  
Binding Energies ◽  
Spectral Studies ◽  
Mass Analysis ◽  
Autodock Vina ◽  
Ft Ir

Methods: A series of 1-2-(prop-2-ynyloxy)aryl-3-hydroxy-3-(4'-trifluoromethylphenyl) prop-2-en-1-ones obtained by photo-irradiation of 2-2-(prop-2-ynyloxy)benzoyl-3-(4- trifluorome-thyl-phenyl)oxiranes (that were characterized by spectral studies: FT-IR, 1H NMR, 13C NMR and Mass analysis) was screened for the anti-malarial activity by evaluating against chloroquine-sensitive P. falciparum (CD7). The molecular docking studies using AutoDock Vina were also performed to further ascertain the efficacy of these compounds with PDB:4ORM. Results: Among these, the hydroxyenone derivatives 2b, 2c and 2a exhibited very potent antimalarial activity that was clearly evinced by the results of molecular docking. Binding energies of hydroxyenone compounds were calculated and found in the range of -10.4 to -9.0 kcal/mol. Conclusion: Compound 2b had the strongest binding affinity with docking score of -10.4 kcal/mol.

Design, Synthesis and Docking Studies of Some Novel Fluoroquinolone Compounds with Antibacterial Activity

2018 ◽  
Vol 69 (4) ◽  
pp. 815-822 ◽  
Author(s):  
Lucia Pintilie ◽  
Amalia Stefaniu ◽  
Alina Ioana Nicu ◽  
Maria Maganu ◽  
Miron Teodor Caproiu
Keyword(s):  
Antimicrobial Activity ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Drug Discovery ◽  
Elemental Analysis ◽  
Docking Studies ◽  
Receptor Protein ◽  
Chemical Methods ◽  
Design Synthesis ◽  
Gram Negative

A new series of fluoroquinolone compounds have been obtained by Gould-Jacobs method. The compounds have been characterized by physic-chemical methods (elemental analysis, FTIR, NMR, UV-Vis) and by antimicrobial activity against Gram-positive and Gram-negative microorganisms. For the synthesized compounds have been performed calculations of characteristics and molecular properties, using Spartan�14 Software from Wavefunction, Inc. Irvine, CA. and molecular docking studies using CLC Drug Discovery Workbench 2.4 software, to identify and visualize the most likely interaction ligand (fluoroquinolone) with the receptor protein.

TiO2-SO42- Catalyzed Synthesis and Antimicrobial Activity / Molecular Docking Studies of β-Indolylnitroalkanes

2016 ◽  
Vol 19 (4) ◽  
pp. 290-297 ◽  
Author(s):  
Sarva Santhisudha ◽  
Soora Harinath Jayaprakash ◽  
Gundluru Mohan ◽  
Yellapu Nanda Kumar ◽  
Vaithiyanathan Suganthi ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
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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