Saliva for diagnosis of SARS-CoV-2: First report from India.

There are very few studies in search of an alternate and convenient diagnostic tool which can substitute nasopharyngeal swab (NPS) specimen for detection of SARS-CoV-2. In the study we analyzed, the comparison and agreement between the feasibility of using the saliva in comparison to NPS for diagnosis of SARS-CoV-2. A total number of 74 patients were enrolled for this study. We analyzed and compared the NPS and saliva specimen collected within 48 h after the symptom onset. We carried out real-time quantitative polymerase chain reaction, gene sequencing for the detection and determination SARS-CoV-2 specific genes. Phylogenetic tree was constructed to establish the isolation of viral RNA from saliva. We used the Bland-Altman model to identify the agreement between two specimens. This study showed a lower cycle threshold (CT ) mean value for the detection of SARS-CoV-2 ORF1 gene (mean, 27.07; 95% confidence interval [CI], 25.62 to 28.52) in saliva methods than that of NPS (mean 28.24; 95% CI, 26.62 to 29.85) specimen although the difference is statistically nonsignificant (p > .05). Bland-Altman analysis produced relatively smaller bias and high agreement between these two clinical specimens. Phylogenetic analysis with the RdRp and S gene confirmed the presence of SARS-CoV-2 in the saliva samples. Saliva represented a promising tool in COVID-19 diagnosis and the collection method would reduce the exposure risk of frontline health workers which is one of the major concerns in primary healthcare settings.

Solvent Effect on the Potential Energy Surfaces of the F- + CH3CH2Br Reaction.

Although substantial work has been undertaken on reaction pathways involved in base-promoted elimination reactions and bimolecular nucleophilic substitution reaction of F- on CH3CH2X (X = Cl, Br, I), the effect of solvents with varying dielectric constants on the stereochemistry of each of the reaction species involved across the reaction profile have not yet been clearly understood. The present investigation reports the effect of solvents on the potential energy surfaces (PES) and structures of the species appearing in the reaction pathway of F- with bromoethane. The PESs in the gas phase have been computed at MP2 level and CCSD(T) level. The performance of several hybrid density functional, such as B3LYP, M06, M06L, BHandH, X3LYP, M05, M05-2X, and M06-2X have also been investigated toward describing the elimination and nucleophilic substitution reactions. With respect to MAE values and to make the computation cost-effective, we have explored the implicit continuum solvent model, CPCM in solvents like cyclohexane, methanol, acetonitrile, dimethyl sulfoxide and water. The reactant complexes proceed through the subsequent steps to produce fluoroethane as the substitution product and ethylene as one of the elimination products. For elimination reaction both syn and anti elimination have been explored. The calculated relatives energies values, which are negative in the gas phase, are found to be positive in polar solvents since the point charge in the separated reactants are more stabilized than the dispersed charge in the transient complex, which has also been analyzed through NBO analysis.

Organically modified silica: synthesis and applications due to its surface interaction with organic molecules.

Silica gels can be chemically modified using organic precursors producing organically modified silica (ORMOSIL), a class of novel materials for hosting varieties of organic and inorganic substrates. Ormosil matrixed materials show an enhanced activity during catalysis, photochemical activities like absorption and emission, electrochemical sensitivities, sensing of gases, solvents, pH of solution and biomolecules, etc. Ormosil-based materials can be used as efficient protective coatings and can be utilized in designing wave guides that can carry out excellent photonic transmission of information. The synthetic and chemical modification of ormosil and some of the above applications have been discussed.

A Short Review of the Generation of Molecular Descriptors and Their Applications in Quantitative Structure Property/Activity Relationships.

BACKGROUND: Synthesis of organic compounds with specific biological activity or physicochemical characteristics needs a thorough analysis of the enumerable data set obtained from literature. Quantitative structure property/activity relationships have made it simple by predicting the structure of the compound with any optimized activity. For that there is a paramount data set of molecular descriptors (MD). This review is a survey on the generation of the molecular descriptors and its probable applications in QSP/AR. METHODS: Literatures have been collected from a wide class of research journals, citable web reports, seminar proceedings and books. The MDs were classified according to their generation. The applications of the MDs on the QSP/AR have also been reported in this review. RESULTS: The MDs can be classified into experimental and theoretical types, having a sub classification of the later into structural and quantum chemical descriptors. The structural parameters are derived from molecular graphs or topology of the molecules. Even the pixel of the molecular image can be used as molecular descriptor. In QSPR studies the physicochemical properties include boiling point, heat capacity, density, refractive index, molar volume, surface tension, heat of formation, octanol-water partition coefficient, solubility, chromatographic retention indices etc. Among biological activities toxicity, antimalarial activity, sensory irritant, potencies of local anesthetic, tadpole narcosis, antifungal activity, enzyme inhibiting activity are some important parameters in the QSAR studies. CONCLUSION: The classification of the MDs is mostly generic in nature. The application of the MDs in QSP/AR also has a generic link. Experimental MDs are more suitable in correlation analysis than the theoretical ones but are more expensive for generation. In advent of sophisticated computational tools and experimental design proliferation of MDs is inevitable, but for a highly optimized MD, studies on generation of MD is an unending process.

Molecular modeling in dioxane methanol interaction.

Molecular interaction between dioxane and methanol involves certain polar and nonpolar bonding to form a one to one complex. Interatomic distances between hydrogen and oxygen within 3 Å have been considered as hydrogen bonding. Optimizations of the structures of dioxane-methanol complexes were carried out considering any spatial orientation of a methanol molecule around a chair/boat/twisted-boat conformation of dioxane. From 45 different orientations of dioxane and water, 23 different structures with different local minima were obtained and the structural characteristics like interatomic distances, bond angles, dihedral angles, dipole moment of each complex were discussed. The most stable structure, i.e., with minimum heat of formation is found to have a chair form dioxane, one O-H…O, and two C-H…O hydrogen bonds. In general, the O-H…O hydrogen bonds have an average distance of 1.8 Å while C-H…O bonds have 2.6 Å. The binding energy of the dioxane-methanol complex is found to be a linear function of number of O-H…O and C-H…O bonds, and hydrogen bond length.

Preferential solvation of styrylpyridinium dyes in binary mixtures of alcohols with hexane, dioxane, and dichloromethane.

The absorption maxima of N-alkyl(methyl, hexyl, and hexadecyl)-4-[(4-N,N-dimethylamino)styryl]pyridinium halides in binary solvents were analyzed for probing preferential solvation by any one of the solvents. The probes have a donor-acceptor system and the corresponding absorption bands are found to be solvent-sensitive. In neat solvents, excluding a few, reversal in solvatochromism was observed, identifying a polarity scale for solvatochromic switch, which appears around 45-50 E(T)(30) scale. The change in apolarity due to change in alkyl chain in the probe could not sway the scale, as the solvatochromism in neat solution is due to the chromophoric group only. When one solvent is considered as the parent solvent (hexane, dichloromethane, and dioxane) and the other as cosolvent (10 different alcohols), the solvation phenomena of these probes have been investigated. Due to solvent-solvent interactions, in some cases, hypo- and hyperpolarity in the solvent cage were observed. The preferential solvations of the dyes by these solvents were analyzed by consideration of the interactions of solvents with hydrophilic and hydrophobic groups of the probes. Tentative orientations of the solvent molecules around the probes were proposed. Disorder of the solvents around the probes was also considered for preferential solvation phenomena.

Clouding behaviour in surfactant systems.

A study on the phenomenon of clouding and the applications of cloud point technology has been thoroughly discussed. The phase behaviour of clouding and various methods adopted for the determination of cloud point of various surfactant systems have been elucidated. The systems containing anionic, cationic, nonionic surfactants as well as microemulsions have been reviewed with respect to their clouding phenomena and the effects of structural variation in the surfactant systems have been incorporated. Additives of various natures control the clouding of surfactants. Electrolytes, nonelectrolytes, organic substances as well as ionic surfactants, when present in the surfactant solutions, play a major role in the clouding phenomena. The review includes the morphological study of clouds and their applications in the extraction of trace inorganic, organic materials as well as pesticides and protein substrates from different sources.

Design, synthesis, and cytotoxicity of novel 3-arylidenones derived from alicyclic ketones.

Forty-four novel chalcone-inspired analogs having a 3-aryl-2-propenoyl moiety derived from alicyclic ketones were designed, synthesized, and investigated for cytotoxicity against murine B16 and L1210 cancer cell lines. The analogs belong to four structurally divergent series, three of which (series g, h, and i) contain differently substituted cyclopentanone units and the fourth (series j) contains a 3,3-dimethyl-4-piperidinone moiety. Of these, the analogs in series j showed potential cytotoxic activity against murine B16 (melanoma) and L1210 (lymphoma) cells. The most active compounds 5j, 11j, 15j, and 12h produced IC(50) values from 4.4 to 15 µm against both cell lines. A single-crystal X-ray structure analysis and molecular modeling studies confirmed that these chalcones have an E-geometry about the alkene bond and possess a slightly 'twisted' conformation similar to that of combretastatin A-4. At a concentration of 30 µm, compounds 5j, 11j, and 15j did not cause microtubule depolymerization in cells, suggesting that they have a different mechanism of action.