13 results on '"Ibrahim, Hany S."'
Search Results
2. Docking, Binding Free Energy Calculations and In Vitro Characterization of Pyrazine Linked 2-Aminobenzamides as Novel Class I Histone Deacetylase (HDAC) Inhibitors.
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Bülbül, Emre F., Melesina, Jelena, Ibrahim, Hany S., Abdelsalam, Mohamed, Vecchio, Anita, Robaa, Dina, Zessin, Matthes, Schutkowski, Mike, and Sippl, Wolfgang
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MOLECULAR docking ,DRUG development ,DEACETYLASES ,PYRAZINES ,CANCER - Abstract
Class I histone deacetylases, HDAC1, HDAC2, and HDAC3, represent potential targets for cancer treatment. However, the development of isoform-selective drugs for these enzymes remains challenging due to their high sequence and structural similarity. In the current study, we applied a computational approach to predict the selectivity profile of developed inhibitors. Molecular docking followed by MD simulation and calculation of binding free energy was performed for a dataset of 2-aminobenzamides comprising 30 previously developed inhibitors. For each HDAC isoform, a significant correlation was found between the binding free energy values and in vitro inhibitory activities. The predictive accuracy and reliability of the best preforming models were assessed on an external test set of newly designed and synthesized inhibitors. The developed binding free-energy models are cost-effective methods and help to reduce the time required to prioritize compounds for further studies. [ABSTRACT FROM AUTHOR]
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- 2022
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3. Dual-tail arylsulfone-based benzenesulfonamides differently match the hydrophobic and hydrophilic halves of human carbonic anhydrases active sites: Selective inhibitors for the tumor-associated hCA IX isoform.
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Ibrahim, Hany S., Allam, Heba Abdelrasheed, Mahmoud, Walaa R., Bonardi, Alessandro, Nocentini, Alessio, Gratteri, Paola, Ibrahim, Eslam S., Abdel-Aziz, Hatem A., and Supuran, Claudiu T.
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ARYLSULFONATES , *BENZENESULFONAMIDES , *CARBONIC anhydrase , *ANTINEOPLASTIC agents , *MOLECULAR docking - Abstract
The synthesis and characterization of two new sets of arylsulfonehydrazone benzenesulfonamides ( 4a-4i with phenyl tail and 4j-4q with tolyl tail) are reported. The compounds were designed according to a dual-tails approach to modulate the interactions of the ligands portions at the outer rim of both hydrophobic and hydrophilic active site halves of human isoforms of carbonic anhydrase (CA, EC 4.2.1.1). The synthesized sulfonamides were evaluated in vitro for their inhibitory activity against the following human (h) isoforms, hCA I, II, IV and IX. With the latter being a validated anticancer drug target and a marker of tumor hypoxia, attractive results arose from the Compounds' inhibitory screening in terms of potency and selectivity. Indeed, whereas the first subset of compounds 4a-4i exhibited great efficacy in inhibiting both the ubiquitous, off-target hCA II (K I s 9.5–172.0 nM) and hCA IX (K I s 7.5–131.5 nM), the second subset of tolyl-bearing derivatives 4j-4q were shown to possess a selective hCA IX inhibitory action over isoforms I, II and IV. The most selective compounds 4l and 4n were further screened for their in vitro cytotoxic activity against MCF-7 and MDA-MB-231 cancer cell lines under hypoxic conditions. The selective IX/II inhibitory trend of 4j-4q compared to those of compounds 4a-4i was unveiled by docking studies. Further exploration of these molecules could be useful for the development of novel antitumor agents with a selective CA inhibitory mechanism. [ABSTRACT FROM AUTHOR]
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- 2018
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4. Isatin-pyrazole benzenesulfonamide hybrids potently inhibit tumor-associated carbonic anhydrase isoforms IX and XII.
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Ibrahim, Hany S., Abou-Seri, Sahar M., Tanc, Muhammet, Elaasser, Mahmoud M., Abdel-Aziz, Hatem A., and Supuran, Claudiu T.
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CARBONIC anhydrase , *ISATIN , *BENZENESULFONAMIDES , *PYRAZOLES , *DRUG synergism , *CHEMICAL derivatives - Abstract
New series of benzenesulfonamide derivatives incorporating pyrazole and isatin moieties were prepared using celecoxib as lead molecule. Biological evaluation of the target compounds was performed against the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1) and more precisely against the human isoforms hCA I, II (cytosolic), IX and XII (transmembrane, tumor-associated enzymes). Most of the tested compounds efficiently inhibited hCA I, II and IX, with K I s of 2.5–102 nM, being more effective than the reference drug acetazolamide. Compounds 11e, 11f, 16e and 16f were found to inhibit hCA XII with Ki of 3.7, 6.5, 5.4 and 7.2 nM, respectively. Compounds 11e and 16e , with 5-NO 2 substitution on the isatin ring, were found to be selective inhibitors of hCA IX and hCA XII. Docking studies revealed that the NO 2 group of both compounds participate in interactions with Asp132 within the hCA IX active site, and with residues Lys67 and Asp130 in hCA XII, respectively. [ABSTRACT FROM AUTHOR]
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- 2015
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5. Synthesis, Molecular Docking and Biological Characterization of Pyrazine Linked 2-Aminobenzamides as New Class I Selective Histone Deacetylase (HDAC) Inhibitors with Anti-Leukemic Activity.
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Ibrahim, Hany S., Abdelsalam, Mohamed, Zeyn, Yanira, Zessin, Matthes, Mustafa, Al-Hassan M., Fischer, Marten A., Zeyen, Patrik, Sun, Ping, Bülbül, Emre F., Vecchio, Anita, Erdmann, Frank, Schmidt, Matthias, Robaa, Dina, Barinka, Cyril, Romier, Christophe, Schutkowski, Mike, Krämer, Oliver H., and Sippl, Wolfgang
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HISTONE deacetylase , *PYRAZINES , *MOLECULAR docking , *ACUTE myeloid leukemia , *STRUCTURE-activity relationships , *HISTONE deacetylase inhibitors - Abstract
Class I histone deacetylases (HDACs) are key regulators of cell proliferation and they are frequently dysregulated in cancer cells. We report here the synthesis of a novel series of class-I selective HDAC inhibitors (HDACi) containing a 2-aminobenzamide moiety as a zinc-binding group connected with a central (piperazin-1-yl)pyrazine or (piperazin-1-yl)pyrimidine moiety. Some of the compounds were additionally substituted with an aromatic capping group. Compounds were tested in vitro against human HDAC1, 2, 3, and 8 enzymes and compared to reference class I HDACi (Entinostat (MS-275), Mocetinostat, CI994 and RGFP-966). The most promising compounds were found to be highly selective against HDAC1, 2 and 3 over the remaining HDAC subtypes from other classes. Molecular docking studies and MD simulations were performed to rationalize the in vitro data and to deduce a complete structure activity relationship (SAR) analysis of this novel series of class-I HDACi. The most potent compounds, including 19f, which blocks HDAC1, HDAC2, and HDAC3, as well as the selective HDAC1/HDAC2 inhibitors 21a and 29b, were selected for further cellular testing against human acute myeloid leukemia (AML) and erythroleukemic cancer (HEL) cells, taking into consideration their low toxicity against human embryonic HEK293 cells. We found that 19f is superior to the clinically tested class-I HDACi Entinostat (MS-275). Thus, 19f is a new and specific HDACi with the potential to eliminate blood cancer cells of various origins. [ABSTRACT FROM AUTHOR]
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- 2022
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6. Indoline ureas as potential anti-hepatocellular carcinoma agents targeting VEGFR-2: Synthesis, in vitro biological evaluation and molecular docking.
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Eldehna, Wagdy M., Fares, Mohamed, Ibrahim, Hany S., Aly, Mohamed H., Zada, Suher, Ali, Mamdouh M., Abou-Seri, Sahar M., Abdel-Aziz, Hatem A., and Abou El Ella, Dalal A.
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DRUG synthesis , *INDOLINE , *LIVER cancer , *VASCULAR endothelial growth factor receptors , *INHIBITION of cellular proliferation , *MOLECULAR docking , *IN vitro studies - Abstract
In our effort to develop potent and effective agents with anti-proliferative activity towards HepG2 hepatocellular carcinoma cells with potential inhibitory activity against VEGFR-2, a novel series of 1-(4-((2-oxoindolin-3-ylidene)amino)phenyl)-3-arylureas was designed and synthesized. All the newly prepared ureas 9a – x were evaluated in vitro for their anti-proliferative activity against HepG2 hepatocellular carcinoma cell line. Compounds 9a – c , 9e , 9f , 9j , 9m – o , 9t – v and 9x exhibited good activity against HepG2 cancer cells (IC 50 = 1.22 ± 0.11–8.37 ± 0.85 μM) comparable to that of doxorubicin and sorafinib (IC 50 = 2.90 ± 0.36 and 3.40 ± 0.25 μM, respectively). These thirteen compounds were further evaluated for their inhibitory activity against VEGFR-2. Compound 9x emerged as the most active counterpart against VEGFR-2 with IC 50 value of 0.31 ± 0.04 μM. Furthermore, a molecular docking of the tested compounds was carried out in order to investigate their binding pattern with the prospective target, VEGFR-2 (PDB-code: 4ASD). [ABSTRACT FROM AUTHOR]
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- 2015
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7. Analogue-based design, synthesis and biological evaluation of 3-substituted-(methylenehydrazono)indolin-2-ones as anticancer agents.
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Dweedar, Haytham E., Mahrous, Hoda, Ibrahim, Hany S., and Abdel-Aziz, Hatem A.
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DRUG design , *DRUG synthesis , *SUBSTITUENTS (Chemistry) , *MOLECULAR docking , *ANTINEOPLASTIC agents , *INDOLINONE - Abstract
Abstract: The docking studies on CDK2 and GSK-3β inspired us to synthesis a series of indoline-2,3-dione hydrazones 10a–l. Treatment of indoline-2,3-dione derivatives 7a–d with hydrazine gave 3-hydrazonoindolin-2-ones 8a–d which were reacted with the appropriate aldehydes 9a–c to yield 3-substituted-(methylenehydrazono)indolin-2-ones 10a–l. Compounds 10a–l showed a significant anticancer activity against human breast cell line MCF-7. Compounds 10c, f, i exhibited the highest activity almost the same of doxorubicin (IC50 = 6.10 μM) with IC50 = 7.75, 6.75, 6.25 μM, respectively. [Copyright &y& Elsevier]
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- 2014
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8. Synthesis of Diarylpyrazoles Containing a Phenylsulphone or Carbonitrile Moiety and their Chalcones as Possible Anti-Inflammatory Agents.
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NASSAR, Ekhlass, ABDEL-AZIZ, Hatem A., IBRAHIM, Hany S., and MANSOUR, Ahmed M.
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MOIETIES (Chemistry) , *ANTI-inflammatory agents , *PYRAZOLES , *PHENYL compounds , *GASTROINTESTINAL agents - Abstract
A series of chalcone-based diarylpyrazoles containing a phenylsulphone or carbonitrile moiety was synthesized. Thus, 3-acetylpyrazoles 6a-c and 10a-c were used as useful substrates in facile synthesis of functional pyrazoles 7a-f and 11a-f, respectively. The anti-inflammatory activity and ulcerogenic effect were evaluated and some of the obtained products possessed a significant anti-inflammatory activity. 1-[1-(3-Methylphenyl)-5-phenyl-4-(phenylsulfonyl)-1H-pyrazol-3-yl]ethanone (6b) showed a high activity when compared with indomethacin as reference drug with lower gastrointestinal (GI) profile. Furthermore, molecular docking studies were performed in order to rationalize the obtained biological results. [ABSTRACT FROM AUTHOR]
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- 2011
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9. Design and synthesis of novel pyridopyrimidine derivatives with anchoring non-coplanar aromatic extensions of EGFR inhibitory activity.
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Eissa, Amal A.M., Aljamal, Kholoud F.M., Ibrahim, Hany S., and Abdelrasheed Allam, Heba
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EPIDERMAL growth factor receptors , *MOLECULAR docking , *CELL cycle , *CELL analysis , *CHEMICAL synthesis - Abstract
[Display omitted] • Three series of 4-substituted pyridopyrimidin derivative were synthesized. • The target compounds were screened for their EGFR inhibitory activity. • The most active compounds were screened for their cytotoxicity. • Compound 4b was subjected to cell cycle analysis and apoptotic assay. • A molecular modeling study was achieved. The present study describes the synthesis of three series of 4-substituted pyridopyrimidin derivatives 4a-h, 5a-d. 6a-d, starting from 2-amino-6-(4-methoxyphenyl)-4-(4-(substituted) phenyl)nicotinonitrile 2a-d via the reaction with N , N -dimethyl- N -' substituted phenyl formimidamide to obtain 4a-h or with either phenyl isothiocyanate 1:1 and 1:2 to obtain 5a-d , 6a-d respectively. The synthesized compounds were evaluated for their effectiveness as EGFR inhibitors against Gefitinib. Six compounds; 4b,g,h, 5c and 6a,d prompted significantly higher EGFR inhibitory activity relative to that of Gefitinib. While two compounds 4d and 4f showed IC 50 values non-significantly different from that of the reference drug. Furthermore, compounds 4a, 4 h, 6a and 6d were chosen to be assessed in vitro for their cytotoxicity against two EGFR -overexpressing cell lines; two human cancer cell lines namely: MCF7 and MDA-MB - 361. Moreover, cell cycle analysis and apoptotic assay was applied for compound 4b that showed most potent inhibitory activity on EGFR, and the highest cytotoxicity against MCF7 and MDA-MB-361, where cell cycle arrest was achieved at pre G and S phases with increased apoptosis. Additionally, a molecular docking study was achieved to inspect the interaction of this compound with the active site of EGFR-TK. [ABSTRACT FROM AUTHOR]
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- 2021
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10. Application of hydrazino and hydrazido linkers to connect benzenesulfonamides with hydrophilic/phobic tails for targeting the middle region of human carbonic anhydrases active site: Selective inhibitors of hCA IX.
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Allam, Heba Abdelrasheed, Fahim, Samar H., F.Abo-Ashour, Mahmoud, Nocentini, Alessio, Elbakry, Mohamed E., Abdelrahman, Mohamed A., Eldehna, Wagdy M., Ibrahim, Hany S., and Supuran, Claudiu T.
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CARBONIC anhydrase , *TAILS , *BENZENESULFONAMIDES , *CELL cycle , *MOLECULAR docking , *SULFONAMIDES - Abstract
Herein we report the design and synthesis of three different sets of novel benzenesulfonamides (5a-e , 7a-e and 10a-d) incorporating hydrophilic/hydrophobic tails by hydrazido or hydrazino linkers. The newly synthesized benzenesulfonamides were examined in vitro for their inhibitory activity towards four human (h) carbonic anhydrase (hCA, EC 4.2.1.1) isoforms, hCA I, II, IX and XII using a stopped-flow CO 2 hydrase assay. All these isoforms were inhibited by the sulfonamides (5a-e , 7a-e and 10a-d) with variable degrees in the following K I ranges: 76.8–357.4 nM for hCA I, 8.2–94.6 nM for hCA II, 2.0–46.3 nM for hCA XI, and 8.3–88.3 nM for hCA XII. The sulfonamide 7d exhibited potent anti-proliferative activity against breast MCF-7 cancer cell line under both normoxic and hypoxic conditions with IC 50 values equal 3.32 ± 0.06 and 8.53 ± 0.32 μM, respectively, which are comparable to the reference drug doxorubicin (IC 50 = 2.36 ± 0.04 and 8.39 ± 0.25 μM, respectively). Furthermore, 7d was screened for cell cycle disturbance and apoptosis induction in MCF-7 cells. It was found to persuade cell cycle arrest at G2-M stage as well as to alter the Sub-G1 phase, also, 7d resulted in a significant increase in the percent of annexinV-FITC positive apoptotic cells from 1.03 to 18.54%. Molecular docking study was carried out for 7d within the hCA IX and hCA XII active sites to rationalize the obtained inhibition results. Image 1 • Three sets of novel benzenesulfonamides (5a-e , 7a-e and 10a-d) were designed and synthesized. • Inhibitory activity of the prepared sulfonamides was evaluated toward hCA I, II, IX and XII. • HCA IX was efficiently inhibited by all sulfonamides with K I s in the range of 2.0–46.3 nM. • Antiproliferative and proapoptotic activities towards breast cancer MCF-7 cells were examined. • Docking was done to provide insights in the binding interactions of the reported sulfonamides. [ABSTRACT FROM AUTHOR]
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- 2019
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11. Novel synthesized SLC-0111 thiazole and thiadiazole analogues: Determination of their carbonic anhydrase inhibitory activity and molecular modeling studies.
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Abo-Ashour, Mahmoud F., Eldehna, Wagdy M., Nocentini, Alessio, Ibrahim, Hany S., Bua, Silvia, Abdel-Aziz, Hatem A., Abou-Seri, Sahar M., and Supuran, Claudiu T.
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CARBONIC anhydrase , *THIADIAZOLES , *MOLECULAR models , *THIAZOLES , *MOLECULAR docking , *CARBONIC anhydrase inhibitors , *THIAZOLE derivatives - Abstract
A bioisosteric replacement approach was adopted to replace the 4-fluorophenyl tail of SLC-0111 with thiazole and thiadiazole ones, which were thereafter extended by lipophilic un/substituted phenyl moieties. • New series of thiazole and thiadiazole derivatives were synthesized as SLC-0111 congeners. • Inhibitory activities of such analogues were evaluated towards hCA I, II, IX and XII isoforms. • Compounds 11c and 12b–d showed superior inhibitory activity against hCA IX than SLC-0111. • 11a , 12a , 12b and 12d were found to be selective towards hCAIX and XII over hCA II. • A docking study was done for 12d within the hCA IX active site to justify its inhibitory activity. In the presented work, we report the design and synthesis of novel SLC-0111 thiazole and thiadiazole analogues (11a–d , 12a–d , 16a–c and 17a–d). A bioisosteric replacement approach was adopted to replace the 4-fluorophenyl tail of SLC-0111 with thiazole and thiadiazole ones, which were thereafter extended with lipophilic un/substituted phenyl moieties. All the newly synthesized SLC-0111 analogues were evaluated in vitro for their inhibitory activity towards a panel of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1) isoforms (hCA I, II, IX and XII), using a stopped-flow CO 2 hydrase assay. All the examined isoforms were inhibited by the primary sulfonamide derivatives (11a–d and 12a–d) in variable degrees with the following K I ranges: 162.6–7136 nM for hCA I, 9.0–833.6 nM for hCA II, 7.9–153.0 nM for hCA IX, and 9.4–94.0 nM for hCA XII. In particular, compounds 12b and 12d displayed 5.5-fold more potent inhibitory activity (K I s = 8.3 and 7.9 nM, respectively) than SLC-0111 (K I = 45 nM) towards hCA IX. Molecular docking study was carried out for 12d within the hCA IX (PDB 3IAI) active site, to justify its inhibitory activity. [ABSTRACT FROM AUTHOR]
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- 2019
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12. Novel hydrazido benzenesulfonamides-isatin conjugates: Synthesis, carbonic anhydrase inhibitory activity and molecular modeling studies.
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Abo-Ashour, Mahmoud F., Eldehna, Wagdy M., Nocentini, Alessio, Ibrahim, Hany S., Bua, Silvia, Abou-Seri, Sahar M., and Supuran, Claudiu T.
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BENZENESULFONAMIDES , *CARBONIC anhydrase inhibitors , *ORGANIC synthesis , *ISATIN , *MOLECULAR models - Abstract
Abstract As a part of our ongoing efforts towards developing novel carbonic anhydrase inhibitors based on the isatin moiety, herein we report the synthesis and biological evaluation of novel sulfonamides (5a-h , 10a-g and 11a-c) incorporating substituted 2-indolinone moiety (as tail) linked to benzenesulfonamide (as zinc anchoring moiety) through a hydrazide linker. The synthesized sulfonamides were evaluated in vitro for their inhibitory activity against the following human (h) carbonic anhydrase (hCA, EC 4.2.1.1) isoforms, hCA I, II, IX and XII. All these isoforms were inhibited by the sulfonamides reported here in variable degrees. hCA I was inhibited with K I s in the range of 671.8: 3549.5 nM, hCA II in the range of 36.8: 892.4 nM; hCA IX in the range of 8.9: 264.5 nM, whereas hCA XII in the range of 9.0: 78.1 nM. In particular, compound 10b emerged as a single-digit nanomolar hCA IX and XII inhibitor (8.9 and 9.2 nM, respectively). Molecular docking studies carried out for compound 10b within the hCA II, IX and XII active sites allowed us to rationalize the obtained inhibition results. Graphical abstract Three series of novel sulfonamides incorporating substituted isatin moieties linked to benzenesulfonamide through hydrazide linkers were synthesized and evaluated for their inhibitory activity against a panel of carbonic anhydrase isoforms hCA I, II, IX and XII. 10b emerged as a single-digit nanomolar hCA IX and XII inhibitor (8.9 and 9.2 nM, respectively). Molecular docking studies were carried out for 10b within the hCA II, IX and XII active sites. Image 1 Highlights • Three novel series of isatin-based sulfonamides (5a-h , 10a-g and 11a-c) were synthesized. • Inhibitory activity of these sulfonamides was evaluated toward hCA I, II, IX and XII isoforms. • 10b emerged as a single-digit nanomolar hCA IX and XII inhibitor (8.9 and 9.2 nM). • Molecular docking studies were carried out for 10b within the hCA II, IX and XII active sites. [ABSTRACT FROM AUTHOR]
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- 2018
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13. Arylidine extensions of 3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-benzenesulfonamide derivatives: Synthesis, computational simulations and biological evaluation as tumor-associated carbonic anhydrase inhibitors.
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Metwally, Heba M., Abdelrasheed Allam, Heba, Baselious, Fady, Bonardi, Alessandro, Seif, Emad M., Moussa, Shaimaa A., Abdel-Latif, Ehab, Supuran, Claudiu T., and Ibrahim, Hany S.
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CARBONIC anhydrase inhibitors , *CELL cycle , *BIOLOGICAL assay , *MOLECULAR docking , *CHEMICAL synthesis , *DOXORUBICIN - Abstract
[Display omitted] Rational of the design based on duail-tail approach resulting compound 4g with promising biological activity with detailed molecular simulations to justify this activity. • Arylidine-extended pyrazole benzenesulfonamides were designed based on tail approach. • In vitro evaluation for the synthesized compounds took place against hCA I, II, IV and IX. • Compounds 4g and 8a were tested for their cytotoxic activities against MCF-7 and MBA-MB231. • Compound 4g were subjected to cell cycle and apoptotic studies. • Molecular modeling simulations were performed for compounds 4g and 8a to assess their mechanism of action. Several pyrazole-benzene sulfonamides were reported as human carbonic anhydrase inhibitors. In this research work, a design of Arylidine-extented 5-oxo-pyrazole benzenesulfonamides (4a-i), (8a-d) and (10a-e) were reported based on tail-approach design. Beside the reported synthetic procedures and confirmation by different analytical procedures, a DFT study was employed to confirm the Z- conformer of the synthesized compounds. In vitro biological assay against four different human carbonic anhydrases took place and based on the results, SAR study was illustrated and selectivity indexes were discussed. Compounds 4g and 8a exhibited the best inhibitory activity among the target compounds with values (hCAIX: K I = 71.2 nM, hCAXII: K I = 22.5 nM), (hCAIX: K I = 34.3 nM, hCAXII: K I = 74.3 nM); respectively. Both of them were subjected to cellular assay against two different cancer cell lines with expressing nature to hCA isoforms under both normoxic and hypoxic conditions. Compound 4g showed the highest cytotoxic activity against MCF-7 cancer cell line (IC 50 = 4.15 µM under hypoxic conditions and IC 50 = 8.59 µM under normoxic conditions) compared to the reference drug doxorubicin under normoxic, (IC 50 = 4.34 µM), and hypoxic, (IC 50 = 2.23 µM), conditions. Further cellular investigations were employed to study the effect of this compound on the cell cycle of the affected cell line. Finally, molecular docking supported by molecular dynamic simulation was utilized to understand the mechanism of the inhibitory activity of two of these compounds – as representative examples- based on the designed rational. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
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