It is still controversial how local anesthetics (LAs) act upon the nervous system and how the membrane contributes to this process, since probably the most important active site of the LAs is located in the sodium channels, a trans-membrane protein. An important role of the bio-membrane would be the stabilization and orientation of local anesthetics molecules, reducing their translational and rotational degrees of freedom, which could reinforce the mechanisms which interrupt the nervous impulse. This study aims to perform a computational analysis of the LAs behaviour in the membrane, and the effect of the water/membrane interface on their stabilization and orientation. Analysis by molecular dynamics (MD) showed that the charged form of these drugs are oriented at the interface, while the neutral form can easily cross the interface, entering the membrane, in agreement with the most recent experimental results in the literature. In contrast, it is here suggested that benzocaine (BZC), which exists only in its uncharged form in physiological media, behaves like the charged anesthetics, remaining stabilized and oriented at the interface. This could explain the similar anesthetic effect of BZC and the charged forms of tetracaine (TTC) and lidocaine (LDC).

Inorganic crystals have been used in the most diverse electronic systems since the nineteenth century, which apply to the wide variety of technological applications, which are the quartz crystals are the most used. Elements such as beryllium, lithium, silicon and selenium are widely used. The difficulty of finding such crystals from the combination of elements in nature or synthesized, suggest an advanced study of the same. In this sense, these elements were chosen because of the physical-chemical properties of each one, to simulate a seed molecule whose arrangement would be formed by the combination of these, aiming at the future development of a crystal to be used technologically. A study using computer programs with ab initio method was applied and the quantum chemistry was utilized through Molecular Mechanics, HartreeFock, Møller-Plesset and Density Functional Theory, on several bases. The main focus was to obtain a stable molecular structure acceptable to quantum chemistry. As a result of the likely molecular structure of the arrangement of a crystal was obtained, beyond the dipole moment, thermal energy, heat of vaporization and entropy of the molecule. The simulated molecule has a cationic molecular structure, in the atoms Selenium and Silicon. As a consequence, it has a strong electric dipole moment. Due to its geometry, it presents a probable formation structure of a crystal with a tetrahedral and hexahedral crystal structure.

An “explosive extratropical cyclone” is an atmospheric phenomenon that occurs when there is a very rapid drop in central atmospheric pressure. This phenomenon, with its characteristic of rapidly lowering the pressure in its interior, generates very intense winds and for this reason it is called explosive cyclone, bomb cyclone. With gusts recorded of 116 km/h, atmospheric phenomenon – “cyclone bomb” (CB) hit southern Brazil on June 30, the beginning of winter 2020, causing destruction in its influence over. One of the cities most affected was Chapecó, west of the state of Santa Catarina. The satellite images show that the CB generated a low pressure (976 mbar) inside it, generating two atmospheric currents that moved at high speed. In a northwest-southeast direction, Bolivia and Paraguay, crossing the states of Parana and Santa Catarina, and this draft that hit the south of Brazil, which caused the destruction of the affected states.  Another moving to Argentina, southwest-northeast direction, due to high area of high pressure (1022 mbar). Both enhanced the phenomenon.

The work is an evolution of research already begin and in development. Therefore, we can observe a part that has already been commented that presents the whole development of the research from its beginning. A small review of the main compounds employed some of their known physicochemical and biological properties and the ab initio methods used. Preliminary bibliographic studies did not reveal any works with characteristics studied here.With this arrangement of atoms and employees with such goals. So, the absence of a referential of the theme. The initial idea was to construct a molecule that was stable, using the chemical elements Lithium, Beryllium, alkaline and alkaline earth metals, respectively, as electropositive and electronegative elements -Selenium and Silicon, semimetal and nonmetal, respectively. This molecule would be the basis of the structure of a crystal, whose structure was constructed only with the selected elements. The elements Li, Be, Se and Si were chosen due to their physicochemical properties, and their use in several areas of technology [1][2][3][4]. To construct such a molecule, which was called a seed molecule, quantum chemistry was used by ab initio methods [5,6,7]. The equipment used was a cluster of the Biophysics laboratory built specifically for this task.

Alkaloids occupy an important position in chemistry and pharmacology. Among the various alkaloids, berberine and coralyne of the protoberberine group, sanguinarine of the benzophenanthridine group, and aristololactam-b-d-glucoside of the aristolochia group have potential to form molecular complexes with nucleic acid structures and have attracted recent attention for their prospective clinical and pharmacological utility. Sanguinarine is an alkaloid studied in the treatment of cancer cell proliferation. Found in several plants, is used in traditional medicine from several countries with Mexico and India in the natural treatment of wounds, conjunctivitis and as hallucinogen. Is a toxic quaternary ammonium salt from the group of benzylisoquinoline alkaloids. It is extracted from some plants, including bloodroot (Sanguinaria canadensis), Mexican prickly poppy (Argemone mexicana Linn) Chelidonium majus and Macleaya cordata. It is also found in the root, stem and leaves of the opium poppy but not in the capsule. Sanguinarine is a toxin that kills animal cells through its action on the Na+-K+-ATPase transmembrane protein. Due to the diverse properties of this alkaloid, via computational methods was made using quantum chemistry to try to clarify some molecular properties that characterize its main sites of action as a drug. A study was made on a molecular structure of the sanguinarine, by Molecular Mechanics, PM3, Hartree-Fock, Density Functional Theory and Møller-Plesset. For calculations a cluster of six computers was used with Prescott-256 Celeron© D processors. The first principles calculations have been performed to study the equilibrium configuration of Sanguinarine molecule. Several physical properties have been calculated, including formation enthalpies, entropies, dipole moments, and the infrared emission/absorption spectrum. The results showed that the main site of molecular interaction was determined to be the hydrogen atoms. This has a strong antioxidant potential in its structure. It probably interacts with free radicals reducing their carcinogenic effect on cells. A study of the infrared spectrum complemented the paper. Absorption peaks in the infrared spectrum at 1000 cm-1 , for calculation MP2/6-31G and, 1240 and 1450 cm-1 for B3LYP/6-311G ** were obtained. The MP2 and B3LYP methods showed good results for the infrared absorption spectrum. Although the base used in the MP2 method is less accurate, compared to the B3LYP whose base xxx has more accurate and broader functionalities, they are approximately equal for frequency peaks located in the 1060.6 cm-1 and 991.1 cm-1 range.

Resumo

The work characterizes the electric dipole moment and the infrared spectrum of the molecule C 13 H 20 BeLi 2 SeSi [1]. Using a computational simulation using ab initio methods, RHF (Restrict Hartree-Fock), [2-9] set of basis CC-pVTZ [10-14] and 6-311G (3df, 3pd) [7,[5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21]. Preliminary bibliographic studies did not reveal any works with characteristics studied here. There is an absence of a referential of the theme, finding only one work in [1]. To construct such a molecule, which was called a seed molecule, quantum chemistry was used by ab initio methods [2,3,15]. The equipment used was of the Biophysics laboratory built specifically for this task. The results were satisfactory. The ab initio calculations, by RHF [2][3][4][5][6][7][8][9] in the CC-pVTZ [10-14] and 6-311G (3df, 3pd) [7,[15][16][17][18][19][20][21], sets basis was shown to be stable by changing its covalent cyclic chain linkages, which was expected. The set of basis used was that of Ahlrichs and coworkers the TZVP keywords refer to the initial formations of the split valence and triple zeta basis sets from this group [22,23]. The structure of the C 13 H 20 BeLi 2 SeSi is a Bio-inorganic seed molecule for a biomembrane genesis that defies the current concepts of a protective mantle structure of a cell such as biomenbrane to date is promising, challenging. Leaving to the Biochemists their experimental synthesis. The quantum calculations must continue to obtain the structure of the bioinorganic biomenbrane. The following calculations, which are the computational simulation via Mm+, QM/MM, should indicate what type of structure should form. Structures of a liquid crystal such as a new membrane may occur, micelles [1,.

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