Crystal Engineering of an Anti-HIV Drug Based on the Recognition of Assembling Molecular Frameworks

A rational strategy was employed for design of an orthorhombic structure of lamivudine with maleic acid. On the basis of the lamivudine saccharinate structure reported in the literature, maleic acid was chosen to synthesize a salt with the anti-HIV drug because of the structural similarities between the salt formers. Maleic acid has an acid-ionization constant of the anti first proton and an arrangement of their hydrogen bonding functionalities similar to those of saccharin. Likewise, there is a saccharin-like conformational rigidity in maleic acid because of the hydrogen-bonded ring formation and the Z-configuration around the C=C double bond. As was conceivably predicted, lamivudine maleate assembles into a structure whose intermolecular architecture is related to that of saccharinate salt of the drug. Therefore, a molecular framework responsible for crystal assembly into a lamivudine saccharinate-like structure could be recognized in the salt formers. Furthermore, structural correlations and structure-solubility relationships were established for lamivudine maleate and saccharinate. Although there is a same molecular framework in maleic acid and saccharin, these salt formers are Structurally different in some aspects. When compared to saccharin, neither out-of-plane SO(2) oxygens nor a benzene group occur in maleic acid. Both features could be related to higher solubility of lamivudine maleate. Here, we also anticipate that multicomponent molecular crystals of lamivudine with other salt formers possessing the molecular framework responsible for crystal assembly can be engineered successfully.

Performance evaluation of routing protocols for MANETs with known connectivity patterns using evolving graphs

The assessment of routing protocols for mobile wireless networks is a difficult task, because of the networks` dynamic behavior and the absence of benchmarks. However, some of these networks, such as intermittent wireless sensors networks, periodic or cyclic networks, and some delay tolerant networks (DTNs), have more predictable dynamics, as the temporal variations in the network topology can be considered as deterministic, which may make them easier to study. Recently, a graph theoretic model-the evolving graphs-was proposed to help capture the dynamic behavior of such networks, in view of the construction of least cost routing and other algorithms. The algorithms and insights obtained through this model are theoretically very efficient and intriguing. However, there is no study about the use of such theoretical results into practical situations. Therefore, the objective of our work is to analyze the applicability of the evolving graph theory in the construction of efficient routing protocols in realistic scenarios. In this paper, we use the NS2 network simulator to first implement an evolving graph based routing protocol, and then to use it as a benchmark when comparing the four major ad hoc routing protocols (AODV, DSR, OLSR and DSDV). Interestingly, our experiments show that evolving graphs have the potential to be an effective and powerful tool in the development and analysis of algorithms for dynamic networks, with predictable dynamics at least. In order to make this model widely applicable, however, some practical issues still have to be addressed and incorporated into the model, like adaptive algorithms. We also discuss such issues in this paper, as a result of our experience.