El-Ansary, S. L., M. M. Hussein, D. E. Abdel-Rahman, and M. I. A. - L. Hamed, "Synthesis and docking studies of furobenzopyrones of potential antimicrobial and photochemotherapeutic activities", Life Sci. J., vol. 9, issue 4, pp. 1114-1125, 2012. Abstract

Benzopyrone and furobenzopyrone derivatives were designed to be synthesized and screened for antimicrobial and photosensitizing activities. Synthesis of benzopyrone derivatives (IVa-e and Va-d) was proceeded via etherification of hydroxy benzopyrone I and II with -bromoacetophenone derivatives IIIa-e followed by cyclization to achieve linear furobenzopyrone analogues (IVa-e and Va-d). Surprisingly, an angular furobenzopyrone derivative VIII instead of the linear analogue was synthesized in one step reaction from the condensation of hydroxybenzopyrone II with 3,4-dimethoxy--bromoacetophenone IIIe. This may be attributed to the presence of the two methoxy substituents which are electron donating group. All newly synthesized compounds were evaluated for their antimicrobial and photosensitizing activities by the paper disc diffusion method compared with xanthotoxin. Results showed that, compounds IVd, IVe, Vd, VIIa and VIII possessed antimicrobial and potential photosensitizing activity. Compounds IVe and VIII exhibited antimicrobial activity higher than that of xanthotoxin while the other three compounds were less active than xanthotoxin. Docking of the antimicrobial active compounds into topoisomerase II using MOE program was performed in order to predict the correlation between dock scores and antimicrobial activity of these compounds.

El-Ansary, S. L., M. M. Hussein, D. E. Abdel-Rahman, and M. I. A. - L. Hamed, "New furobenzopyrones: Synthesis, antimicrobial and photochemotherapeutic evaluation, QSAR and molecular docking studies", Der Pharma Chemica, vol. 6, issue 6, pp. 169 -191, 2014. Abstract

The synthesis of some new linear furobenzopyrone 3a-h, 7a,b and angular furobenzopyrone derivatives 9a-s and 12a,b were described on the base of being monofunctional compounds to decrease possible toxicity. All the prepared compounds were evaluated for their antimicrobial and photosensitizing activities. Compounds 2e, 4 and 7b were found to have good antimicrobial activity while only compound 2e exhibited higher photosensitizing activity than xanthotoxin. In addition, photosensitizing activity increased upon increasing time of radiation and concentration of substance. Quantitative structure–activity relationship (QSAR) study was applied to find a correlation between the photosensitizing activities of the newly synthesized furobenzopyrone derivatives and their physicochemical parameter. Furthermore, docking study was undertaken to gain insight into the possible binding mode of these compounds with the binding site of the DNA gyrase (topoisomerase II) enzyme which is responsible for resolving topological problems which arise during the various processes of DNA.

El-Ansary, S. L., M. M. Hussein, D. E. Abdel-Rahman, and L. M. A. Abdel-Ghany, "Synthesis, docking and in vitro anticancer evaluation of some new benzopyrone derivatives", Bioorg. Chem., vol. 53, pp. 50 - 66, 2014. Abstract

The synthesis of some new 3-alkyl-7-hydroxy-4-methyl-8-substituted-1H-benzopyran-2-ones, 6-alkyl-7-methyl-2-substituted amino-5H-pyrano[6,5-e] benzoxazol-5-ones, 7-alkyl-8-methyl-3-substituted-2,6-dihydropyrano[6,5-f]-1,4-benzoxazin-6-ones, 7,8-disubstituted-3-ethyl-4-methyl-1H-benzopyran-2-ones and 3-alkyl-4-methyl-7-substituted-1H-benzopyran-2-ones were described. Fourteen compounds were selected by National Cancer Institute (NCI), Bethesda, and evaluated for their in vitro anticancer activity in the full NCI 60 cell lines panel assay by a single dose test. Compounds 4a, 18a, 18b and 23a were found to be broad-spectrum antitumors showing effectiveness toward numerous cell lines that belong to different tumor subpanels. Furthermore, docking studies were undertaken to gain insight into the possible binding mode of these compounds with the binding site of the casein kinase II (CK2) enzyme which is involved in cell survival and proliferation through a number of downstream effectors.

Abou-El-Ella, D. A., M. M. Hussein, R. A. T. Serya, R. M. Abdel-Naby, A. M. Al-Abd, D. O. Saleh, W. I. El-Eraky, and K. A. M. Abouzid, "Molecular design and synthesis of 1,4-disubstituted piperazines as α1-adrenergic receptor blockers", Bioorg. Chem., vol. 54, pp. 21-30, 2014. Abstract

A new series of 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid amide and 3,5,6,8-tetrahydropyrido[4′,3′:4,5]thieno[2,3-d]pyrimidin-4-one derivatives were designed, synthesized, their binding and functional properties as α1-adrenoreceptors blockers were evaluated. A new validated α1-adrenoreceptor blocker pharmacophore model (hypothesis) was generated using Discovery Studio 2.5. The compare-fit study for the designed molecules with the generated hypothesis was fulfilled and several compounds showed significant high fit values. Compounds IVa–c, VIIa–d, VIIIa–c, Xa–c, XIa–d have shown blocking activity ranging from 46.73% up to 94.74% compared to 99.17% for prazosin.

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