In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors

Fructose 1,6-bisphosphatase (FBPase) has been identified as a drug discovery target for lowering glucose in type 2 diabetes mellitus. In this study, a large series of 105 FBPase inhibitors were studied using a combinational method by 3D-QSAR, molecular docking and molecular dynamics simulations for a further improvement in potency. The optimal 3D models exhibit high statistical significance of the results, especially for the CoMFA results with rncv2, q2 values of 0.986, 0.514 for internal validation, and rpred2, rm2 statistics of 0.902, 0.828 statistics for external validation. Graphic representation of the results, as contoured 3D coefficient plots, also provides a clue to the reasonable modification of molecules. (1) Substituents with a proper length and size at the C5 position of the thiazole core are required to enhance the potency; (2) A small and electron-withdrawing group at the C2 position linked to the thiazole core is likely to help increase the FBPase inhibition; (3) Substituent groups as hydrogen bond acceptors at the C2 position of the furan ring are favored. In addition, the agreement between 3D-QSAR, molecular docking and molecular dynamics simulation proves the rationality of the developed models. These results, we hope, may be helpful in designing novel and potential FBPase inhibitors

Chapter Fourteen. The State of Life and Survival Strategies of AIDS-infected Rural Women

I. PROPOSITION OF QUESTIONS There is a special group of persons living with AIDS in China. They are farmers in Henan Province who contracted AIDS from selling blood. They are special because: firstly, nearly all of them are farmers; secondly, their infection is connected with government behaviour; thirdly, a blood-borne AIDS infection of such a large scale is rare anywhere in the world. There is yet another neglected group within this special group: the women. Females are often in a more diff..

Deploying wireless sensors to achieve both coverage and connectivity

It is well-known that placing disks in the triangular lattice pattern is optimal for achieving full coverage on a plane. With the emergence of wireless sensor networks, however, it is now no longer enough to consider coverage alone when deploying a wireless sensor network; connectivity must also be considered. While moderate loss in coverage can be tolerated by applications of wireless sensor networks, loss in connectivity can be fatal. Moreover, since sensors are subject to unanticipated failures after deployment, it is not enough to have a wireless sensor network just connected, it should be k-connected (for k> 1). In this paper, we propose an optimal deployment pattern to achieve both full coverage and 2-connectivity, and prove its optimality for all values of rc/rs, where rc is the communication radius, and rs is the sensing radius. We also prove the optimality of a previously proposed deployment pattern for achieving both full coverage and 1connectivity, when rc/rs < √ 3. Finally, we compare the efficiency of some popular regular deployment patterns such as the square grid and triangular lattice, in terms of the number of sensors needed to provide coverage and connectivity

Deploying fourconnectivity and full-coverage wireless sensor networks

Abstract—We study the issue of optimal deployment to achieve four connectivity and full coverage for wireless sensor networks (WSNs) under different ratios of sensors ’ communication range (denoted by rc) to their sensing range (denoted by rs). We propose a “Diamond ” pattern, which can be viewed as a series of different evolving patterns. When rc/rs ≥ √ 3, the Diamond pattern coincides with the well-known triangle lattice pattern; when rc/rs ≤ √ 2, it degenerates to a “Square ” pattern. We prove the Diamond pattern to be asymptotically optimal when rc/rs> √ 2. Our work is the first to propose an asymptotically optimal deployment pattern to achieve four connectivity and full coverage for WSNs. We hope our work will provide some insights on how optimal patterns evolve and how to search for them. I