Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug

Quinoxaline derivatives with the molecular formula C8H6N2] also named benzopyrazines, which are a valuable class of heterocyclic compounds useful for their numerous industrial and pharmaceutical applications. The new isoxazolquinoxalin (IZQ) 3-pheny1-14(3-(p-toly1)-4,5-dihydroisoxazol-5yl)methyl)quinoxalin-2(1H)- one (5) has been synthesized with good yield by stirring the compounds of 1-allyl-3-phenylquinoxalin-2(1H)-one (3, 3.8mmol), and (E)-4 methylbenzaldehydeoxime (4, 1.3mmol) in 20 ml of chloroform. The aqueous solution of sodium hypochlorite (10 ml of water bleach 12 degrees) was added drop wise using bromine funnel. The mixture was stirring at 0 degrees C temperature for 6 hours. Then it dried to obtain a crude product which on recrystallization with ethanol afforded the title compound (5) as colourless rectangular block shape crystals, and then confirmed by H NMR, LC-MS spectra. The structure of the compound has been confirmed by single crystal X-ray diffraction technique. The compound crystallizes in the monoclinic crystal system with the space group P2(1)/c. The unit cell constants; a =15.9437(6) angstrom, b =16.3936(6) angstrom, c =7.4913(3) angstrom, and beta =94.178(2)degrees. DFT calculations were carried out and HOMO-LUMO energy levels have been determined. In the structure, both Intermolecular and intramolecular hydrogen bonds of the type C-H center dot center dot center dot O were observed along with C-H center dot center dot center dot cg interactions. Hirshfeld surface studies were performed to understand the different interaction contacts of the molecule and the molecular packing strength of the crystal. Energy frameworks were constructed through different intermolecular interaction energies to investigate the stability of the compound and to know type of the dominate energy. Docking studies predicted anti-cancer activity of the title molecule against homo sapiens protein (pdb code:6HVH) and exhibited prominent interactions at active site region. (C) 2021 Elsevier B.V. All rights reserved

Water Extract of Dragon Fruit Peel Catalyzed Synthesis of Dihydropyridines by Hantzsch Condensation

Nowadays, natural substances are increasingly used in organic synthesis for their safety aspects towards the environment.  That is why we identified a natural substance through which it promoted the organic reaction, and it could be sustainable and from plant sources obtained, and through this natural substance, it promotes the synthesis of dihydropyridine and its derivatives under solvent-free conditions.  We have resorted to this method, being economical, free of minerals and solvents, to create highly functional dihydropyridine derivatives. It is promoted by the water extract of dragon Fruit (WED) at a temperature of (800C) . these (WED) promoted reactions are found to afford high yield for the  desired products and this method is  Protocol an alternative to the current procedures

Importance of Helicobacter pylori eradcation for maintenance of remission of drug associated peptic ulcer disease

<b>Background: </b> The role of Helicobacter pylori (H. pylori) eradication in non-steroidal anti inflammatory drug (NSAID) users with peptic ulcer disease is controversial especially in countries with a high prevalence of the infection. Furthermore the value of low dose omeprazole for maintenance of remission is not yet known. <b>Patients and methods:</b> 138 symptomatic out-patients receiving continuous COX 1 NSAID therapy, were treated with omeprazole 40mg/day upon endoscopic confirmation of gastro-duodenal ulceration or erosions while those infected with H. pylori received in addition clarithromycin 500 mg and amoxycillin 1000 mg twice daily during the first week of treatment. After endoscopic confirmation of healing at the end of week 5, the patients were randomized to receive omeprazole 10 mg (n=50) or 20 mg once daily (n=66) and endoscopy repeated after 20 weeks. <b>Results:</b> The overall healing rate (per protocol) at five weeks (116/128) was 90.6&#x0025; while in 85.5&#x0025; (65/76) eradication was successful. The healing rate for the H. pylori eradicated patients (58/65) was 89.2&#x0025;. For those who failed eradication (8/11) it was 72.7&#x0025; (NS), while for patients not infected with H. pylori at entry to the study (50/52) it was 96.2&#x0025; (NS). An intention to treat analysis showed that after 20 weeks of omeprazole prophylaxis with the 10mg dose 86&#x0025; (43/50) had maintained healing while for the 20mg dose a similar figure was observed (87.9; 58/66). Only three patients in the two groups (pp) had persistent H. pylori infection, all of whom relapsed. No patients discontinued treatment because of adverse effects of the drugs. <b>Conclusion:</b> H. pylori eradication was not associated with impaired ulcer healing in a Middle Eastern population with symptomatic NSAID induced gastro/duodenal lesions, when a high healing dose of omeprazole (40 mg) was used. After eradication, omeprazole 10 or 20 mg per day were highly and equally effective for maintenance of gastroduodenal mucosal integrity during continued NSAID use. H. pylori should be eradicated from symptomatic Middle Eastern NSAID users with peptic ulcer disease