Computational evaluation and experimental verification of antibacterial and antioxidant activity of 7-hydroxy-3-pyrazolyl-4H-chromen-4-ones and their o-glucosides: identification of pharmacophore sites

Synthesis of Chromone-Related Pyrazole Compounds

“…Years later, the same group reported computational evaluation using the Petra/Osiris/Molinspiration approach and the experimental verification of novel 3-(3-aryl-1-phenyl-1 H -pyrazol-5-yl)-7-hydroxychromones 46 and their O -β- d -glucopyranosides 48 for their antimicrobial and antioxidant activity [ 35 ]. The evaluated compounds 46 were prepared in 45–61% yield from 3-(3-aryl-3-oxoprop-1-en-1-yl)-7-hydroxychromones 41 with phenylhydrazine hydrochloride in DMF [ 36 ].…”

“…The evaluated compounds 46 were prepared in 45–61% yield from 3-(3-aryl-3-oxoprop-1-en-1-yl)-7-hydroxychromones 41 with phenylhydrazine hydrochloride in DMF [ 36 ]. The O -glycosylation of 46 with 2,3,4,6-tetra- O -acetyl-α- d -glucopyranosyl bromide was achieved in good yields (65–76%) and subsequent deacetylation using the conditions reported by Ingle and Hatzade [ 35 , 36 ] gave 3-(3-aryl-1-phenyl-1 H -pyrazol-5-yl)-7-β- d -glucopyranosyloxychromones 48 in 69–90% yield ( Scheme 12 ). Based on the above mentioned chemoinformatic studies the authors concluded that the introduction of appropriate di-substituted pyrazole ring into position 3 of chromone ring enhanced antibacterial activities of compounds 46 and 48 [ 35 ].…”

Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: The Power Force of Organometallics in Drug Design

“…[9][10][11][12][13][14][15][16][17][18][19][20][21][22] Recently, it has been shown that the kinase inhibition by an organometallic systems under biological condition may be significantly facilitated if a ligand containing an anti-kinase pharmacophore (NH-C=O), a bidentate N,N coordinative site (staurosporine derivatives) and non-toxic metal (ruthenium) are available. [2][3][4][5][6] The cancer inhibition of kinase enzymes through organic drugs has been the subject of different theoretical investigations.…”

“…A suitable theoretical concept is that proposed by Ben Hadda et al [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] apropos of definition of pharmacophore site. The best descriptors for studying and identifying the type of pharmacophore site (antibacterial, antiviral or antitumor) are the description in detail of local electrophilicity and the nucleophilicity of each functionalized group and their spatial arrangement.…”

“…[9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] For these reasons, we constructed a platform of some of the key bioinformatic model in order to predict and characterize the antitumor drugs performance of the tested series of staurosporine-ruthenium(II) complexes. Our aim in this work is to give a deeper insight into the coordination effect of transition metal (ruthenium) to bioactive drug (staurosporine), on the inhibition efficiency of ruthenium-staurosporine complexes ( Figure 1) using POM and DFT analyses.…”