A hydrazone Schiff base single crystal (E)-Methyl N′-(3,4,5-trimethoxybenzylidene) hydrazine carboxylate: Physicochemical, in vitro investigation of antimicrobial activities and molecular docking with DNA gyrase protein

2016 ◽  
Vol 64 ◽  
pp. 133-138 ◽  
Author(s):  
G. Gomathi ◽  
R. Gopalakrishnan
Keyword(s):  
Schiff Base ◽  
Molecular Docking ◽  
Single Crystal ◽  
Dna Gyrase ◽  
Antimicrobial Activities ◽  
In Vitro Investigation

Synthesis, Antimicrobial Evaluation and Docking Study of Novel Thiosemicarbazone clubbed with 1,2,3-Triazoles

2020 ◽  
Vol 16 ◽  
Author(s):  
Adinath D. Badar ◽  
Shubham M. Sulakhe ◽  
Mahesh B. Muluk ◽  
Naziya N. M. A. Rehman ◽  
Prashant P. Dixit ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Biological Activities ◽  
Dna Gyrase ◽  
Docking Study ◽  
Antimicrobial Activities ◽  
Diffusion Method ◽  
Molecular Docking Study ◽  
Triazole Derivatives ◽  
Antibacterial And Antifungal

Background: Thiosemicarbazone, 1,2,3-triazole and their derivatives received great pharmaceutical importance due to their prominent biological activities. In the present study, the molecular hybrid thiosemicarbazone-1,2,3-triazoles derivatives were synthesized and screened for their antimicrobial activities. Methods: A series of thiosemicarbazone clubbed with 1,2,3-triazole derivatives were synthesized via click chemistry approach in good yields. The structures of synthesized compounds were assigned by their spectral data. The in vitro antimicrobial activity was performed by the agar well diffusion method. A molecular docking study was performed to identify the possible mode of action of synthesized derivatives. Results: The compounds 5d, 5h, 5i and 5k have exhibited excellent antimicrobial activities against both antibacterial and antifungal pathogens. The active thiosemicarbazone-1,2,3-triazole derivatives have shown excellent binding affinity towards DNA gyrase. Conclusion: The molecular hybrid thiosemicarbazone-1,2,3-triazole derivatives were synthesized. The newly synthesized compounds were evaluated for their antimicrobial activities. Few of the thiosemicarbazone-1,2,3-triazoles derivatives have exhibited good antimicrobial activities. They have been shown excellent binding affinity towards DNA gyrase.

scholarly journals In Vitro Evaluation of the Potential Pharmacological Activity and Molecular Targets of New Benzimidazole-Based Schiff Base Metal Complexes

Antibiotics ◽  
2021 ◽  
Vol 10 (6) ◽  
pp. 728
Author(s):  
Alberto Aragón-Muriel ◽  
Yamil Liscano ◽  
Yulieth Upegui ◽  
Sara M. Robledo ◽  
María Teresa Ramírez-Apan ◽  
...  
Keyword(s):  
Schiff Base ◽  
Molecular Docking ◽  
Lanthanide Complexes ◽  
Human Tumor ◽  
Model Membranes ◽  
Leishmania Braziliensis ◽  
Cytotoxic Activities ◽  
Schiff Base Ligands ◽  
Major Interest

Metal-based drugs, including lanthanide complexes, have been extremely effective in clinical treatments against various diseases and have raised major interest in recent decades. Hence, in this work, a series of lanthanum (III) and cerium (III) complexes, including Schiff base ligands derived from (1H-benzimidazol-2-yl)aniline, salicylaldehyde, and 2,4-dihydroxybenzaldehyde were synthesized and characterized using different spectroscopic methods. Besides their cytotoxic activities, they were examined in human U-937 cells, primate kidney non-cancerous COS-7, and six other, different human tumor cell lines: U251, PC-3, K562, HCT-15, MCF-7, and SK-LU-1. In addition, the synthesized compounds were screened for in vitro antiparasitic activity against Leishmania braziliensis, Plasmodium falciparum, and Trypanosoma cruzi. Additionally, antibacterial activities were examined against two Gram-positive strains (S. aureus ATCC® 25923, L. monocytogenes ATCC® 19115) and two Gram-negative strains (E. coli ATCC® 25922, P. aeruginosa ATCC® 27583) using the microdilution method. The lanthanide complexes generally exhibited increased biological activity compared with the free Schiff base ligands. Interactions between the tested compounds and model membranes were examined using differential scanning calorimetry (DSC), and interactions with calf thymus DNA (CT-DNA) were investigated by ultraviolet (UV) absorption. Molecular docking studies were performed using leishmanin (1LML), cruzain (4PI3), P. falciparum alpha-tubulin (GenBank sequence CAA34101 [453 aa]), and S.aureus penicillin-binding protein 2a (PBP2A; 5M18) as the protein receptors. The results lead to the conclusion that the synthesized compounds exhibited a notable effect on model membranes imitating mammalian and bacterial membranes and rolled along DNA strands through groove interactions. Interactions between the compounds and studied receptors depended primarily on ligand structures in the molecular docking study.

New di- and triorganotin(IV) carboxylates derived from a Schiff base: synthesis, characterization and in vitro antimicrobial activities

2015 ◽  
Vol 29 (5) ◽  
pp. 305-313 ◽  
Author(s):  
Letícia C. Dias ◽  
Geraldo M. de Lima ◽  
Jacqueline A. Takahashi ◽  
José D. Ardisson
Keyword(s):  
Schiff Base ◽  
Antimicrobial Activities

In vitro Investigation of the Antimicrobial Activities of Novel Tetramethylpiperidine- Substituted Phenazines against Mycobacterium tuberculosis

Chemotherapy ◽  
1999 ◽  
Vol 46 (1) ◽  
pp. 43-48 ◽  
Author(s):  
Constance E.J. van Rensburg ◽  
Gisela K. Jooné ◽  
Frederick A. Sirgel ◽  
Nthane M. Matlola ◽  
John F. O’Sullivan
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Antimicrobial Activities ◽  
In Vitro Investigation

Synthesis, biological assay in vitro and molecular docking studies of new Schiff base derivatives as potential urease inhibitors

2011 ◽  
Vol 46 (11) ◽  
pp. 5473-5479 ◽  
Author(s):  
Muhammad Adil S. Aslam ◽  
Shams-ul Mahmood ◽  
Mohammad Shahid ◽  
Aamer Saeed ◽  
Jamshed Iqbal
Keyword(s):  
Schiff Base ◽  
Molecular Docking ◽  
Docking Studies ◽  
Biological Assay ◽  
Urease Inhibitors ◽  
Molecular Docking Studies ◽  
Schiff Base Derivatives

scholarly journals Syntheses, Characterization, Crystal Structures and Antimicrobial Activity of Schiff Base Copper(II) Complexes Derived from 2-Bromo-6-((2-(isopropylamino) ethylimino)methyl)phenol

2021 ◽  
Vol 68 (4) ◽  
pp. 1008-1015
Author(s):  
Yong Yuan ◽  
Xi-Kun Lu ◽  
Gao-Qi Zhou ◽  
Xiao-Yang Qiu
Keyword(s):  
Antimicrobial Activity ◽  
Schiff Base ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Structure Determination ◽  
Antimicrobial Activities ◽  
X Ray ◽  
Zwitterionic Form ◽  
Square Planar ◽  
Vis Spectroscopy

Three new copper(II) complexes, [Cu(LH)2]Br2 (1), [Cu(LH)2]NCS2 (2), and [Cu(LH)2](NO3)2 (3), where LH is the zwitterionic form of 2-bromo-6-((2-(isopropylamino)ethylimino)methyl)phenol (HL), were synthesized and characterized by elemental analysis, IR and UV-vis spectroscopy. The structures of the complexes were further confirmed by single crystal X-ray structure determination. All compounds are mononuclear copper(II) complexes. The Cu atoms in the complexes are coordinated by two imino N and two phenolate O atoms from two LH ligands, forming square planar coordination. The compounds were assayed for their antimicrobial activities.

Prediction Mechanism of Nevadensin as Antibacterial Agent against S. sanguinis: In vitro and In silico Studies

2021 ◽  
Vol 24 ◽  
Author(s):  
Aldina Amalia Nur Shadrina ◽  
Yetty Herdiyati ◽  
Ika Wiani ◽  
Mieke Hemiawati Satari ◽  
Dikdik Kurnia
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Dental Caries ◽  
Binding Affinity ◽  
In Silico ◽  
Antibacterial Agent ◽  
In Silico Analysis ◽  
Dna Gyrase ◽  
Silico Analysis

Background: Streptococcus sanguinis can contribute to tooth demineralization, which can lead to dental caries. Antibiotics used indefinitely to treat dental caries can lead to bacterial resistance. Discovering new antibacterial agents from natural products like Ocimum basilicum will help combat antibiotic resistance. In silico analysis (molecular docking) can help determine the lead compound by studying the molecular interaction between the drug and the target receptor (MurA enzyme and DNA gyrase). It is a potential candidate for antibacterial drug development. Objective: The research objective is to isolate the secondary metabolite of O. basilicum extract that has activity against S. sanguinis through in vitro and in silico analysis. Methods: n-Hexane extract of O. basilicum was purified by combining column chromatography with bioactivity-guided. The in vitro antibacterial activity against S. sanguinis was determined using the disc diffusion and microdilution method, while molecular docking simulation of nevadensin (1) with MurA enzyme and DNA gyrase was performed used PyRx 0.8 program. Results: Nevadensin from O. basilicum was successfully isolated and characterized by spectroscopic methods. This compound showed antibacterial activity against S. sanguinis with MIC and MBC values of 3750 and 15000 μg/mL, respectively. In silico analysis showed that the binding affinity to MurA was -8.5 Kcal/mol, and the binding affinity to DNA gyrase was -6.7 Kcal/mol. The binding of nevadensin-MurA is greater than fosfomycin-MurA. Otherwise, Nevadensin-DNA gyrase has a weaker binding affinity than fluoroquinolone-DNA gyrase and chlorhexidine-DNA gyrase. Conclusion: Nevadensin showed potential as a new natural antibacterial agent by inhibiting the MurA enzyme rather than DNA gyrase.

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