Synthesis, anti-Infammatory, Analgesic, Molecular Modeling and ADMET Studies of Novel Diclofenac Derivatives Containing Alanyl Moiety

The present work aims to synthesize novel diclofenac derivatives containing L-alanine moiety. The synthesized compounds docked into the active site to discover validated inhibitors of cyclooxygenases (COX-1 and COX-2). The calculations in-silico were predicted that, the compound with lowest energy of docked poses was interacted with residues of active site, perhaps could be making them possible selective inhibitors against (COX-2) and physiologically  active. The binding score of compound compared with reference drug, and show extensive interactions with the targets, which may consider it a suitable selective inhibitor against   (COX-2). Keywords: Alanine, Diclofenac, COX, DOCKING, ADMET

Modeling bike counts in a bike-sharing system considering the effect of weather conditions

The paper develops a method that quantifies the effect of weather conditions on the prediction of bike station counts in the San Francisco Bay Area Bike Share System. The Random Forest technique was used to rank the predictors that were then used to develop a regression model using a guided forward step-wise regression approach. The Bayesian Information Criterion was used in the development and comparison of the various prediction models. We demonstrated that the proposed approach is promising to quantify the effect of various features on a large BSS and on each station in cases of large networks with big data. The results show that the time-of-the-day, temperature, and humidity level (which has not been studied before) are significant count predictors. It also shows that as weather variables are geographic location dependent and thus should be quantified before using them in modeling. Further, findings show that the number of available bikes at station i at time t-1 and time-of-the-day were the most significant variables in estimating the bike counts at station i.Comment: Published in Case Studies on Transport Policy (Volume 7, Issue 2, June 2019, Pages 261-268

Discovery anti-diabetic potent ofthiazolidinedione derivative based on virtual screening against aldose reducates

Thiazolidinedione (1) was used as a key intermediate for the synthesis of many therapeutic anti-diabetic molecule. Thus, Thiazolidinedione (1) was refluxed with aromatic aldehydes and phenol derivatives to afforded aryldine derivative (3). Moreover, the stereochemistry for compound 3 was discussed using Hartree-Fock theory geometries, and have been optimized at HF with 6-311G level of theory. The HOMO-LUMO energy gap of studied systems has been discussed. The molecular docking simulations into the active site of ALR2 were performed, and showed that, the compound 3 more suitable inhibitor against ALR2 and can used as anti- diabetic drug

Design and Synthesis of Novel NSAIDs Class Acting as Anticancer Agents

Several effective anticancer therapeutic drugs containing coumarin nucleus. Thus, some coumarin derivatives 3-2

Pseudoaneurysm of the left ventricle following apical approach TAVI

Symptomatic severe aortic stenosis carries a two year survival of only 50%. However many patients are unsuitable for conventional aortic valve replacement as they are considered too high risk due to significant co-morbidities. Transcatheter Aortic Valve Implantation (TAVI) offers a viable alternative for this high risk patient group, either by the femoral or apical route. This article reports a case of a pseudoaneurysm of the left ventricle following an apical approach TAVI in an elderly lady with severe aortic stenosis. To our knowledge pseduoaneuryms of the left ventricle have been reported infrequently in the literature and has yet to be established as a recognised complication of TAVI

Recent developments and advancements in graphene-based technologies for oil spill cleanup and oil-water separation processes

The vast demand for petroleum industry products led to the increased production of oily wastewaters and has led to many possible separation technologies. In addition to production-related oily wastewater, direct oil spills are associated with detrimental effects on the local ecosystems. Accordingly, this review paper aims to tackle the oil spill cleanup issue as well as water separation by providing a wide range of graphene-based technologies. These include graphene-based membranes; graphene sponges; graphene-decorated meshes; graphene hydrogels; graphene aerogels; graphene foam; and graphene-coated cotton. Sponges and aerogels modified by graphene and reduced graphene oxide demonstrated effective oil water separation owing to their superhydrophobic/superoleophilic properties. In addition, oil particles are intercepted while allowing water molecules to penetrate the graphene-oxide-coated metal meshes and membranes thanks to their superhydrophilic/underwater superoleophobic properties. Finally, we offer future perspectives on oil water separation that are hindering the advancements of such technologies and their large-scale applications.Scopu

Towards Gas Hydrate-Free Pipelines: A Comprehensive Review of Gas Hydrate Inhibition Techniques

Gas hydrate blockage is a major issue that the production and transportation processes in the oil/gas industry faces. The formation of gas hydrates in pipelines results in significant financial losses and serious safety risks. To tackle the flow assurance issues caused by gas hydrate formation in the pipelines, some physical methods and chemical inhibitors are applied by the oil/gas industry. The physical techniques involve subjecting the gas hydrates to thermal heating and depressurization. The alternative method, on the other hand, relies on injecting chemical inhibitors into the pipelines, which affects gas hydrate formation. Chemical inhibitors are classified into high dosage hydrate inhibitors (thermodynamic hydrate inhibitors (THI)) and low dosage hydrate inhibitors (kinetic hydrate inhibitors (KHI) and anti-agglomerates (AAs)). Each chemical inhibitor affects the gas hydrate from a different perspective. The use of physical techniques (thermal heating and depressurization) to inhibit hydrate formation is studied briefly in this review paper. Furthermore, the application of various THIs (alcohols and electrolytes), KHIs (polymeric compounds), and dual function hydrate inhibitors (amino acids, ionic liquids, and nanoparticles) are discussed thoroughly in this study. This review paper aims to provide a complete and comprehensive outlook on the fundamental principles of gas hydrates, and the recent mitigation techniques used by the oil/gas industry to tackle the gas hydrate formation issue. It hopes to provide the chemical engineering platform with ultimate and effective techniques for gas hydrate inhibition. 2022 by the authors.The authors acknowledge the funding from the Qatar University internal grant (QUCG-CENG-21/22-4).Scopu