scholarly journals Diorganotin(IV) complexes with 2-furancarboxylic acid hydrazone derivative of benzoylacetone: Synthesis, X-ray structure, antibacterial activity, DNA cleavage and molecular docking

2015 ◽  
Vol 794 ◽  
pp. 223-230 ◽  
Author(s):  
Tahereh Sedaghat ◽  
Yahya Ebrahimi ◽  
Lucia Carlucci ◽  
Davide M. Proserpio ◽  
Valiollah Nobakht ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Dna Cleavage ◽  
X Ray ◽  
Hydrazone Derivative

scholarly journals Recognition of self-assembled water-nitrate cluster in a Co(III)-2,2′-bipyridine host: Synthesis, X-ray structure, DNA cleavage, molecular docking and anticancer activity

2016 ◽  
Vol 128 (11) ◽  
pp. 1755-1764 ◽  
Author(s):  
SUBRATA DAS ◽  
ANANDAN RANJANI ◽  
LOGANATHAN GAYATHRI ◽  
SUBHASISH SAHA ◽  
JORGE PASAN ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Dna Cleavage ◽  
X Ray ◽  
Self Assembled ◽  
Host Synthesis

Acalypha Indica mediated MgO NPs: A novel approach in greener route with its antibacterial activity against pathogens

2020 ◽  
Vol 3 (2) ◽  
Author(s):  
Kavipriya K C ◽  
Sudha A P ◽  
Sujatha K ◽  
Sowmya Lakshmi K
Keyword(s):  
Antibacterial Activity ◽  
Metal Oxides ◽  
Bacterial Species ◽  
Magnesium Nitrate ◽  
Precipitation Method ◽  
Average Crystalline Size ◽  
Face Centered Cubic ◽  
X Ray ◽  
Novel Approach ◽  
Acalypha Indica

The interest in miniaturization of particles revealed the hidden applications of metal oxides. The potential applications of the particles may vary when the size of the particle is reduced. One of the alternative routes to the conventional approach is the use of plant extract for the synthesis of metal oxides NPs. In the framework of this study, the ecofriendly MgO nanoparticles were synthesized using Acalypha Indica leaf extract,functioning as reducing and capping agent by co-precipitation method. The predecessor taken here was Magnesium Nitrate. The biologically synthesized MgO NPs were characterized by various techniques like X ray diffraction(XRD), Fourier Transform infrared spectroscopy(FTIR), Scanning electron microscope (SEM) with Energy Dispersive X-ray spectroscopy(EDX) profile and its antibacterial activity is evaluated against causative organisms. XRD studies confirmed the face centered cubic crystalline structure of MgO NPs and the average crystalline size of MgO NPs calculated using Scherer’s formula was found to be 13 nm. FTIR spectrum shows a significant Mg-O vibrational band. Purity, surface morphology and chemical composition of elements were confirmed by SEM with EDX. The SEM result shows the fine spherical morphology with the grain size range between 43nm to 62nm. Antimicrobial assay of MgO NPs was examined against gram positive and negative bacteria. Appreciated activity was observed on the Staphylococcus aureus bacterial species. In general, the renewed attempt of this facile approach gave the optimum results of multifunctional MgO NPs.

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.

In Silico Appraisal, Synthesis, Antibacterial Screening and DNA Cleavage for 1,2,5-thiadiazole Derivative

2019 ◽  
Vol 15 (5) ◽  
pp. 445-455 ◽  
Author(s):  
Suraj N. Mali ◽  
Sudhir Sawant ◽  
Hemchandra K. Chaudhari ◽  
Mustapha C. Mandewale
Keyword(s):  
Molecular Docking ◽  
Dna Cleavage ◽  
In Silico ◽  
Oral Absorption ◽  
Inhibition Mechanism ◽  
Hydrogen Binding ◽  
Docking Score ◽  
Antibacterial Screening ◽  
Mycobacteria Tuberculosis

Background: : Thiadiazole not only acts as “hydrogen binding domain” and “two-electron donor system” but also as constrained pharmacophore. Methods:: The maleate salt of 2-((2-hydroxy-3-((4-morpholino-1, 2,5-thiadiazol-3-yl) oxy) propyl) amino)- 2-methylpropan-1-ol (TML-Hydroxy)(4) has been synthesized. This methodology involves preparation of 4-morpholino-1, 2,5-thiadiazol-3-ol by hydroxylation of 4-(4-chloro-1, 2,5-thiadiazol-3-yl) morpholine followed by condensation with 2-(chloromethyl) oxirane to afford 4-(4-(oxiran-2-ylmethoxy)-1,2,5-thiadiazol- 3-yl) morpholine. Oxirane ring of this compound was opened by treating with 2-amino-2-methyl propan-1- ol to afford the target compound TML-Hydroxy. Structures of the synthesized compounds have been elucidated by NMR, MASS, FTIR spectroscopy. Results: : The DSC study clearly showed that the compound 4-maleate salt is crystalline in nature. In vitro antibacterial inhibition and little potential for DNA cleavage of the compound 4 were explored. We extended our study to explore the inhibition mechanism by conducting molecular docking, ADMET and molecular dynamics analysis by using Schrödinger. The molecular docking for compound 4 showed better interactions with target 3IVX with docking score of -8.508 kcal/mol with respect to standard ciprofloxacin (docking score= -3.879 kcal/mol). TML-Hydroxy was obtained in silico as non-carcinogenic and non-AMES toxic with good percent human oral absorption profile (69.639%). TML-Hydroxy showed the moderate inhibition against Mycobacteria tuberculosis with MIC 25.00 μg/mL as well as moderate inhibition against S. aureus, Bacillus sps, K. Pneumoniae and E. coli species. Conclusion: : In view of the importance of the 1,2,5-thiadiazole moiety involved, this study would pave the way for future development of more effective analogs for applications in medicinal field.

scholarly journals New Mononuclear and Binuclear Cu(II), Co(II), Ni(II), and Zn(II) Thiosemicarbazone Complexes with Potential Biological Activity: Antimicrobial and Molecular Docking Study

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2288
Author(s):  
Ahmed Gaber ◽  
Moamen S. Refat ◽  
Arafa A.M. Belal ◽  
Ibrahim M. El-Deen ◽  
Nader Hassan ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Biological Activity ◽  
Molecular Docking ◽  
Metal Complexes ◽  
Analytical Data ◽  
Docking Study ◽  
Spectroscopic Techniques ◽  
Molecular Docking Study ◽  
Tetrahedral Geometry ◽  
Thiosemicarbazone Complexes

Herein, we report the synthesis of eight new mononuclear and binuclear Co2+, Ni2+, Cu2+, and Zn2+ methoxy thiosemicarbazone (MTSC) complexes aiming at obtaining thiosemicarbazone complex with potent biological activity. The structure of the MTSC ligand and its metal complexes was fully characterized by elemental analysis, spectroscopic techniques (NMR, FTIR, UV-Vis), molar conductivity, thermogravimetric analysis (TG), and thermal differential analysis (DrTGA). The spectral and analytical data revealed that the obtained thiosemicarbazone-metal complexes have octahedral geometry around the metal center, except for the Zn2+-thiosemicarbazone complexes, which showed a tetrahedral geometry. The antibacterial and antifungal activities of the MTSC ligand and its (Co2+, Ni2+, Cu2+, and Zn2+) metal complexes were also investigated. Interestingly, the antibacterial activity of MTSC- metal complexes against examined bacteria was higher than that of the MTSC alone, which indicates that metal complexation improved the antibacterial activity of the parent ligand. Among different metal complexes, the MTSC- mono- and binuclear Cu2+ complexes showed significant antibacterial activity against Bacillus subtilis and Proteus vulgaris, better than that of the standard gentamycin drug. The in silico molecular docking study has revealed that the MTSC ligand could be a potential inhibitor for the oxidoreductase protein.

scholarly journals Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3631
Author(s):  
Ahmed M. Deghady ◽  
Rageh K. Hussein ◽  
Abdulrahman G. Alhamzani ◽  
Abeer Mera
Keyword(s):  
Density Functional Theory ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Carbonyl Group ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Molecular Docking Study ◽  
Functional Theory

The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl) -3-phenylprop-2-en-1-one compound, by using density functional theory at B3LYP method with 6-311G** basis set. The oxygen atoms and π-system revealed a high chemical reactivity for the title compound as electron donor spots and active sites for an electrophilic attack. Quantum chemical parameters such as hardness (η), softness (S), electronegativity (χ), and electrophilicity (ω) were yielded as descriptors for the molecule’s chemical behavior. The optimized molecular structure was obtained, and the experimental data were matched with geometrical analysis values describing the molecule’s stable structure. The computed FT-IR and Raman vibrational frequencies were in good agreement with those observed experimentally. In a molecular docking study, the inhibitory potential of the studied molecule was evaluated against the penicillin-binding proteins of Staphylococcus aureus bacteria. The carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. The strong antibacterial activity was also indicated by the calculated high binding energy (−7.40 kcal/mol).

Mixed-ligand copper(ii)-phenolate complexes: structure and studies on DNA/protein binding profiles, DNA cleavage, molecular docking and cytotoxicity

RSC Advances ◽  
2016 ◽  
Vol 6 (3) ◽  
pp. 1810-1825 ◽  
Author(s):  
Sellamuthu Kathiresan ◽  
Subramanian Mugesh ◽  
Maruthamuthu Murugan ◽  
Feroze Ahamed ◽  
Jamespandi Annaraj
Keyword(s):  
Mass Spectrometry ◽  
Molecular Docking ◽  
Electrospray Ionization ◽  
Elemental Analysis ◽  
Dna Cleavage ◽  
Mixed Ligand ◽  
Ionization Mass ◽  
Electrochemical Studies ◽  
Mixed Ligands ◽  
Ft Ir

Copper(ii) complexes with simple and mixed ligands, [Cu(L)(ClO4)] and [Cu(L)(diimine)]ClO4 were synthesized and characterized by elemental analysis, UV-vis, FT-IR, electrospray ionization-mass spectrometry (ESI-MS) and electrochemical studies.

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