A Molecular Docking Study of N-Ferrocenylmethylnitroanilines as Potential Anticancer Drugs

Lanez, Touhami; Lanez, Elhafnaoui

doi:10.18052/www.scipress.com/ijppe.2.5

Cited by 4 publications

(3 citation statements)

References 23 publications

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“…The binding site was set inside a restriction sphere of 20 Å radius, also using MVD. All other software parameters for docking were set to the default values (Lanez & Lanez, 2016). The parameters were as follows: the 'MolDock SE' searching algorithm was used with the number of runs set to 10 using a maximum of 1500 iterations and a total population size of 50.…”

Section: Antibacterial Docking Studies and Assessment Of Antimicrobial Assaymentioning

confidence: 99%

Synthesis, characterization, computational and biological activity of novel hydrazone complexes

Salah

Kandil

El-Nasser

2019

Journal of Radiation Research and Applied Sciences

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In this work, novel hydrazone ligands were prepared by the reaction of chloroanthranilic acid diazonium salt with acetylacetone (L 1 ), ethyl acetoacetate (L 2 ) and diethyl malonate (L 3 ). The prepared compounds were reacted with some transition metals like Ni(II), Cu(II), and Fe(III). The structures of the prepared complexes were confirmed using nuclear magnetic resonance ( 1 H-NMR and 13 C-NMR), distortionless enhancement by polarization transfer (DEPT), heteronuclear single quantum coherence (HSQC-NMR), correlated spectroscopy (COSY-NMR), Fouriertransform infrared spectroscopy (FT-IR) and electrospray ionization mass spectrometry (ESI-MS). Also, the magnetic properties for the prepared complexes were studied using Gouy's method of susceptibility measurement. Also, there in silico docking and in vitro antibacterial activities were investigated and the results showed that Ni complexes have the highest antimicrobial activity. The expected structures and conformers for the prepared ligands and complexes were examined and fully optimized using the level B3LYP/6-31G*.

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Section: Antibacterial Docking Studies and Assessment Of Antimicrobial Assaymentioning

confidence: 99%

Synthesis, characterization, computational and biological activity of novel hydrazone complexes

Salah

Kandil

El-Nasser

2019

Journal of Radiation Research and Applied Sciences

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“…It is made up of GyrA subunits where the DNA binding domain is located and GyrB subunits which are responsible for ATP activity. However, Gyr A or Gry B can be blocked by these inhibitors for the termination of the DNA replication or to prevent their binding to the DNA [5]. The concept of computational chemistry like computer-aided drug design (CADD) might save the time of discovering or designing new compounds with better potency, and also reduce the cost of synthesis [6].…”

Section: Introductionmentioning

confidence: 99%

Virtual molecular docking study of some novel carboxamide series as new anti-tubercular agents

et al. 2020

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A virtual docking simulation study was performed on thirty-five newly discovered compounds of N-(2-phenoxy) ethyl imidazo[1,2-a] pyridine-3-carboxamide (IPA), to explore their theoretical binding energy and pose with the active sites of the Mycobacterium tuberculosis target (DNA gyrase). The chemical structures of the compounds were drawn correctly with ChemDraw Ultra software, and then geometrically optimized at DFT level of theory with Spartan 14 software package. Consequently, the docking analysis was carried out using Molegro Virtual Docker (MVD). Five complexes (Complex 5, 24, 25, 33 and 35) with high binding energy were selected to examine their binding pose with the active sites of the protein. The docking results suggested a good MolDock score (≥ -90 kcal/mol) and Protein-Ligand ANT System (PLANTS) score (≥ -60 kcal/mol) which depicted that the compounds can efficiently bind with the active sites of the target. However, compound 5 has the best binding pose with the MolDock score of -140.476 kcal/mol which formed three hydrogen bond interactions with the Gln 538, Ala 531, and Ala 533 amino acid residues. This research gives a firsthand theoretical knowledge to improve the binding efficiency of these compounds with the target.

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“…Computationally, the interaction between the chemical compounds within some positions of the proteins in three dimensions may be predicted [1]. Many spectroscopic and thermodynamic studies were reported and investigated of various chemical compounds using molecular docking methods such as nitro aniline [2][3][4], vanillins [5 some diazo dyes [11][12][13][14][15], and steroid glycoside [16].…”

Section: Introductionmentioning

confidence: 99%

Biophysical Study for the Interactions of Some Diazo Dyes with Human Serum Albumin

Al–Douh

Selim

Tahir

et al. 2019

AJACR

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The biophysical interactions between the human serum albumin HSA and three synthesized diazo dyes 1-3 have been investigated by thermodynamic parameters and molecular docking technique. The binding constants Kb were calculated and the compounds were ranked according to their docking free energy. Different interactions were elucidated at the active site of the protein. Among these interactions is the hydrogen bonding which plays an essential role in the interaction with the protein. Both the theoretical and practical studies have agreed that diazo dye 1 has the strongest interaction with the active site.

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A Molecular Docking Study of N-Ferrocenylmethylnitroanilines as Potential Anticancer Drugs

Cited by 4 publications

References 23 publications

Synthesis, characterization, computational and biological activity of novel hydrazone complexes

Synthesis, characterization, computational and biological activity of novel hydrazone complexes

Virtual molecular docking study of some novel carboxamide series as new anti-tubercular agents

Biophysical Study for the Interactions of Some Diazo Dyes with Human Serum Albumin

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