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Mesh Deformation is an important element of any fluid–structure interaction simulation. In this article, a new methodology is presented for the deformation of volume meshes using incremental radial basis function (RBF) based interpolation. A greedy algorithm is used to select a small subset of the surface nodes iteratively. Two incremental approaches are introduced to solve the RBF system of equations: 1) block matrix inversion based approach and 2) modified LU decomposition approach. The use of incremental approach decreased the computational complexity of solving the system of equations within each greedy algorithm's iteration from O ( n 3 ) to O ( n 2 ) . Results are presented from an accuracy study using specified deformations on a 2D surface. Mesh deformations for bending and twisting of a 3D rectangular supercritical wing have been demonstrated. Outcomes showed the incremental approaches reduce the CPU time up to 67% as compared to a traditional RBF matrix solver. Finally, the proposed mesh deformation approach was integrated within a fluid–structure interaction solver for investigating a flow induced cantilever beam vibration. [ABSTRACT FROM AUTHOR]

Fifteen new substituted N-2-(2-oxo-3-phenylquinoxalin-1(2H)-yl) acetamides 5a-f , 6a-f , and 8a-c were synthesized by reacting ethyl 2-(2-oxo-3-phenylquinoxalin-1(2H)-yl)acetate with various primary amines including benzylamines, sulfonamides, and amino acids. The in vitro antimicrobial screening of the target compounds was screened to assess their antibacterial and antifungal activity. As a result, seven compounds namely; 5a , 5c , 5d , 6a , 6c , 8b and 8c showed a promising broad spectrum antibacterial activity against both Gram-positive and Gram-negative strains. Among these, the analogs 5c and 6d were nearly as equiactive as ciprofloxacin drug. Meanwhile, four compounds namely; 5c , 6a , 6f and 8c exhibited appreciable antifungal activity with MIC values range 33–40 mg/mL comparable with clotrimazole (MIC 25 mg/mL). In addition, the anticancer effects of the synthesized compounds were evaluated against three cancer lines. The data obtained revealed the benzylamines and sulpha derivatives were the most active compounds especially 5f and 6f ones. Further EGFR enzymatic investigation was carried out for these most active compounds 5f and 6f resulting in inhibitory activity by 1.89 and 2.05 µM respectively. Docking simulation was performed as a trial to study the mechanisms and binding modes of these compounds toward the enzyme target, EGFR protein kinase enzyme. The results revealed good compounds placement in the active sites and stable interactions similar to the co-crystallized reference ligand. Collectively, the analogs 5f and 6f could be further utilized and optimized as good cytotoxic agents. [ABSTRACT FROM AUTHOR]

• Introducing of 1,2,3-Triazole-based scaffold for design of EGFR inhibitors. • Anticancer screening of novel analogues against a panel of cancer cell lines. • Molecular docking analyses was done for SAR interpretation. • ADMET studies were done for most active derivatives. A series of benzothiazole/isatin linked to 1,2,3-triazole moiety and terminal sulpha drugs 5a-e and 6a-e were synthesized and evaluated for cytotoxic activity against a panel of cancer cell lines. The novel compounds showed variable IC 50 range of activity and some of them were potent compared to reference drug. The promising compounds were subjected as postulated the mimicry proposal for quinazoline-based EGFR inhibitors for their inhibitory profile against EGFR TK enzyme. That data obtained revealed that most of these compounds were potent EGFR TK inhibitors at nanomolar concentrations. Among these, compounds 5a and 5b showed more potent activity on EGFR compared to erlotinib (IC 50 103 and 104 versus 67.6 nM). Based upon the results, molecular docking analysis was performed on EGFR receptor and proved the strong contribution of fragments; benzothiazole, isatin, and triazole to the binding ATP pocket. When these selected compounds 5a and 5b were tested in an HepG2 model, they could effectively inhibited tumor growth, strongly induced cancer cell apoptosis, and suppressed cell cycle progression leading to DNA fragmentation. Well-DMET profile of the most active derivatives was presented and compared to the reference drugs. Taken together, we introduced novel triazole-sulpha drug hybrid for the first time as EGFR inhibitors and the results of our studies indicate that the newly discovered inhibitors have significant potential for anticancer treatment. [ABSTRACT FROM AUTHOR]