This is an initial study using infrared (IR) in silico data as a standard database in preliminary method for new synthetic seized drugs. For this purpose, ten of the most common synthetic illicit seized substances on the Brazilian market were compared and computational chemistry was used as a tool for theoretical standard database. Infrared data from standard electronic library, experimental data from seized samples and data simulated by Density Functional Theory (DFT) were evaluated. The feasibility of the method was based on the degree of correlation of evaluated data. The results suggest that the computational methodology can be a viable way to analyze the structures of new synthetic drugs and obtain preliminary infrared profiles. Correlations data indicated a presumptive identification of the analyzed samples and it was also possible to observe a preliminary identification of drugs in five classes. However, it was observed that some synthetic cathinones and phenylethylamines were confused with amphetamines. Therefore, new studies must be developed to optimize the use of these data, because the simulated IR spectra can be advantageous to evaluate the profile of possible substances that may be synthesized in the future. (IR purpose library DFT (DFT profiles classes However amphetamines Therefore future

The pandemic caused by the new coronavirus has resulted in a global health emergency and has prompted an urgent need for new treatment strategies. No target-specific drugs are currently available for SARS-CoV-2, but new drug candidates targeting the viral replication cycle are being explored. A prime target of drug-discovery efforts is the SARS-CoV-2 main protease (Mpro). In this work, we identified a potential inhibitor for SARS-CoV-2 main protease using in silico methodologies. Molecular docking and molecular dynamics studies were carried out to ascertain the inhibitory action of α and β anomers of Punicalagin from fruit peel of Punica granatum against the Mpro protease. The molecular dynamics results revealed that the β-anomeric configuration of punicalagin allowed access to more hydrogen bonds and hydrophobic interaction leading to higher selectivity and specificity of β-anomer than α-anomer. Therefore, the β-anomer of Punicalagin could act as potential inhibitor against the main protease of SARS-CoV-2 and may act as a potential drug candidate.

The phytochemical reinvestigation from the heartwood of the extracts of Cordia glazioviana led to the isolation of four still undescribed hydroquinones derivatives designated as cordiaquinol D (1), cordiaquinol E (2), (10R)-10,11-dihydrofuran-1,4-dihydroxy-globiferin (3) and 2-[(1’E,6’E)-3’,8’- dihydroxy-3’,7’-dimethylocta-1’,6’-dienyl]-benzene-1,4-diol (4), along with the naphthoquinone 6-[(2’R)-2’-hydroxy-3’,6’-dihydro-2H-pyran-5’-yl]-2-methoxy-7-methylnaphthalene-1,4-dione (5). Additionally, six previously known compounds were also isolated: rel-1,4-dihydroxy-8(,11(;9(,11(-diepoxy-2-methoxy-8a(-methyl-5,6,7,8,8a,9,10,10a-octahydro-10-antracenone (6), didehydroconicol (7), 1(,6(-dihydroxy-7-epi-eudesm-3-ene (8), 1(,6(-dihydroxy-7-epi-eudesm-4(15)-ene (9), 10,11-dihydroxybisabolol (10), and hamanasal-A (11). The structures of the new compounds were assigned by high-resolution mass spectrometry (HRMS) and nuclear magnetic resonance (NMR) analyses. The relative stereochemistry of 3, 4, and 5 was improved by quantum mechanical calculations. Eight, out of the eleven isolated compounds (2-9), were tested through cellular viability and lipopolysaccharide (LPS)-induced inflammation assays against RAW 264.7 macrophage-like cells. Compounds 3-5 exhibited a stronger effect on LPS-induced NO production (half-maximal inhibitory concentration (IC50) 50.34, 105.83, and 66.73 µM, respectively).

Was supposed a numerical relationship between atoms of Hydrogen and Carbon in a hydrocarbon, assumption valid for all types of chains. In the proposed equation, variables such as number and types of carbon bonds are present, as well as the possible cycles. It was shown that the equation reduces to the known “general formulas” when applied to the type of chain in question. There is also a generalization of the equation to include elements of the group 16 (6A) of the Periodic Table, expanding its application to the molecules containing functional groups of this elements (we used functional groups containing oxygen as examples). This application generates an equation for each functional group, in an effort to study them algebraically; this effort points to the objective of the article, which is to provide algebraic foundations for the countable properties in chemical bonding. Finally, possible generalizations of the equation were mentioned, pointing out ways to be followed by those who are interested in this new subject. Even though it was done as a pure science research, it is easy to ignore non-interesting variables and introduce new interesting ones.

Non-doped (Hap) and doped hydroxyapatites with Cu2+ and Fe2+ were synthesized and used to study the adsorption of furan (Fur), pyrrole (Pyr), and thiophene (Thi) in single and ternary component systems. Spectroscopic data and N2 isotherms indicated there were no structural alterations in Hap with the incorporation of Cu2+ and Fe2+. For both single and ternary components, the incorporation of the metal ions resulted in an adsorption increment consistent with the hard-soft acid-base concept. When comparing the systems, there is an inversion with Thi (5.41 mg g-1) and Fur (5.51 mg g-1) being the most adsorbed species in the single and ternary components, respectively. Monte Carlo simulations helped explain the observed experimental trends. While the electrostatic effect seems to prevail in the single system, in the ternary one the mass transport phenomenon is also operative implying greater availability of Fur on surface leading to its higher adsorption efficiency.