Synthesis, characterization, density functional theory calculations, and in vitro antibacterial activity of novel transition metal complexes containing an O 3 ‐tridentate amoxicillin‐based Schiff base: A silver(II) complex as alternative against Pseudomonas aeruginosa resistant to amoxicillin

2020 ◽  
Vol 34 (9) ◽  
Author(s):  
J.R. Anacona ◽  
Marcos Loroño ◽  
Daniela Marpa ◽  
Cesar Ramos ◽  
Freddy Celis
Keyword(s):  
Density Functional Theory ◽  
Pseudomonas Aeruginosa ◽  
Antibacterial Activity ◽  
Schiff Base ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
In Vitro Antibacterial Activity

scholarly journals Structural and electronic determinants of flavonoid binding to human serum albumin: an extensive ligand-based study

RSC Advances ◽  
2016 ◽  
Vol 6 (79) ◽  
pp. 75014-75022 ◽  
Author(s):  
Hrvoje Rimac ◽  
Željko Debeljak ◽  
Davor Šakić ◽  
Tin Weitner ◽  
Mario Gabričević ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Flavonoid Aglycones ◽  
Fluorescence Measurements

The most prominent features responsible for binding of flavonoid aglycones to the IIA region of human serum albumin (HSA) were determined based onin vitrofluorescence measurements and density functional theory calculations.

scholarly journals Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-Quinazolinone-Derived Schiff Base

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5973
Author(s):  
Ubale Panchsheela Ashok ◽  
Shiva Prasad Kollur ◽  
Nishad Anil ◽  
Bansode Prakash Arun ◽  
Sanjay Namdev Jadhav ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Anticancer Activity ◽  
Density Functional ◽  
Human Cancer ◽  
Chemical Reactivity ◽  
Molar Ratio ◽  
Azomethine Nitrogen ◽  
Functional Theory

Herein, we report the synthesis and characterization of a new Schiff base ligand 3-[[(E)-(3-hydroxyphenyl)-methylidene]amino]-2-methyl-quinazolin-4(3H)-one (HAMQ) and its Cd(II), Ni(II), Zn(II), and Cu(II) complexes (C1–C4). The ligand HAMQ was synthesized by reacting 3-hydroxybenzaldehyde and 3-amino-2-methyl-4(3H)-quinazolinone in a 1:1 molar ratio. The structure of the ligand and its complexes (C1–C4) were evaluated using ultraviolet (UV)–visible (Vis) light spectroscopy, 1H-NMR, Fourier-transform infrared (FT-IR) spectroscopy, MS, elemental analysis, conductance data, and thermogravimetric analysis (TGA). The characterization results suggested that the bidentate ligand, HAMQ, coordinated to the metal center through the lactum oxygen and the azomethine nitrogen. Moreover, all the metal complexes were analyzed using powder X-ray diffraction studies, which revealed that all of them belong to a triclinic crystal system. The research was supplemented by density functional theory (DFT) studies on the IR and UV–Vis spectra, as well as the chemical reactivity of the HAMQ and its four metallic derivatives making use of conceptual density functional theory (CDFT) by means of KID (Koopmans in DFT) methodology. The synthesized complexes displayed significant in vitro anticancer activity against human cancer cell lines (HeLa and HCT-115).

Sign in / Sign up

Export Citation Format

Share Document