Unusual reverse face-to-face stacking in propylene linked pyrazole system: perspective of organic materials

Flexible dimers 1, 2, and 3 of ‘‘pyrazole’’ derivatives linked with propylene spacer are synthesized and conformational stability in solid, solution, and gaseous states is studied through single crystal X-ray diffraction, 2D NOESY ,and DFT, respectively. The folded conformation of compound 2 is stable in all three states and X-ray diffraction evince that molecule is intramolecularly stacked in reverse face-to-face manner. TEM image of compound 2 exhibits rigid hollow nanospikes with high tendency to form agglomerates

Water mediated self assembly of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl- 1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester through CAH O and OAH N interactions

Single crystal X-ray structure analysis of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl-1-phenyl-1H-pyrazole- 4 carboxylic acid methyl ester (2).0.5H2O provided experimental proof for H O@C, CAH OAH and HAO N interactions. The embedded water molecule bridges between molecules 2 via non-covalent interactions. Thus this molecule behaves as a preorganized host molecule for water, presenting a minimum ring-size molecular environment for water binding. Single crystal X-ray structure analysis of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl esterhemihydrate provided experimental proof for six hydrogen bonds by one molecule of water. The embedded water molecule bridges six molecules by two types of hydrogen bonding. Theoretical calculations showed that the conformation of the bicyclic hetero-ring alters only slightly due to the presence of the water molecule. Thus this organic molecule behaves as a very interesting preorganized host molecule for water, presenting maximum binding environment for water binding

Molecular Docking Study of Conformational Polymorph: Building Block of Crystal Chemistry

Two conformational polymorphs of novel 2-[2-(3-cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-ethoxy]-4,6-dimethyl nicotinonitrile have been developed. The crystal structure of both polymorphs (1a and 1b) seems to be stabilized by weak interactions. A difference was observed in the packing of both polymorphs. Polymorph 1b has a better binding affinity with the cyclooxygenase (COX-2) receptor than the standard (Nimesulide)

Polymorphic Signature of the Anti-inflammatory Activity of 2,2′- {[1,2-Phenylenebis(methylene)]bis(sulfanediyl)}bis(4,6- dimethylnicotinonitrile)

Weak noncovalent interactions are the basic forces in crystal engineering. Polymorphism in flexible molecules is very common, leading to the development of the crystals of same organic compounds with different medicinal and material properties. Crystallization of 2,2′- {[1,2-phenylenebis(methylene)]bis(sulfanediyl)}bis(4,6-dimethylnicotinonitrile) by evaporation at room temperature from ethyl acetate and hexane and from methanol and ethyl acetate gave stable polymorphs 4a and 4b, respectively, while in acetic acid, it gave metastable polymorph 4c. The polymorphic behavior of the compound has been visualized through singlecrystal X-ray and Hirshfeld analysis. These polymorphs are tested for anti-inflammatory activity via the complete Freund’s adjuvant-induced rat paw model, and compounds have exhibited moderate activities. Studies of docking in the catalytic site of cyclooxygenase-2 were used to identify potential anti-inflammatory lead compounds. These results suggest that the supramolecular aggregate structure, which is formed in solution, influences the solid state structure and the biological activity obtained upon crystallization

Hydrogen bonding framework in imidazole derivatives: Crystal structure and Hirshfeld surface analysis

A series of imidazole derivatives (1-3) were synthesized with three component reaction among benzil, ammonium acetate and formaldehyde/aromatic aldehyde at 110 °C without a catalyst and solvent. These synthesized imidazole derivatives have shown intermolecular hydrogen bonding such as N-H···N and O-H···N. The imidazole 1 and 2 exhibited N-H···N intermolecular hydrogen bonding while imidazole 3 exhibited O-H···N intermolecular hydrogen bonding. The hydrogen bonds in imidazoles were studied by X-ray crystallography and Hirshfeld Surface Analysis at dnorm surface which show the visible red spots, indicated for hydrogen bonds. Further, Hirshfeld surface analysis also shows the percentage of all intermolecular interactions

Synthesis and antiviral activities of N-substituted-2-substituted-benzimidazole derivatives

489-493Two series of N-substituted-2-substituted benzimidazole derivatives, viz. 1-benzyl-2-substituted benzimidazole 8-14 and 1-(p-chlorophenyl)-2-substituted benzimidazole 15-21 have been synthesized and tested for their antiviral activities. These compounds have been screened for Tobacco mosaic viruses and Sunhemp rosette viruses and show significant activitie

Synthesis and antifungal activity of 4-substituted-3, 7 –dimethylpyrazolo [3,4-<i>e</i>] [1,2,4] triazine

664-667A convenient synthesis and antifungal activity of four compounds namely 2-(3, 7-dimethyl-4H-pyrazolo[3,4-e][1,2,4]triazin-4-yl)acetic acid 2, 3,7-dimethyl-4-(4-methylphenyl-pyrazolo[3,4-e][1,2,4]triazine 3, 4-(3,7-dimethyl-4H-pyrazolo[3,4-e][1,2,4]triazin-4-yl)aniline 4 4-(3,7-dimethyl-4H-pyrazolo[3,4-e][1,2,4]triazin-4-yl)benzoic acid 5 have been reported

Susceptibility of males in second wave of Covid and infection in young: A comparison of two waves

Many countries have seen a two-wave pattern in reported cases of coronavirus disease-19 during the 2020 pandemic, with a first wave during spring followed by the current second wave in late summer and autumn. Empirical data show that the characteristics of the effects of the virus do vary between the two periods. Differences in age range and severity of the disease have been reported, although the comparative characteristics of the two waves still remain largely unknown. This was a challenging time, but we should faith on science to help us get through these pandemic and future ones. Differences in age range and severity of the disease will reported, although the comparative characteristics of the two waves still remain largely unknown. Those characteristics will be compared in this study using data from two equal periods of 3 and a half months. The first period, between 15th March and 30th June, corresponding to the entire first wave, and the second, between 1st July and 15th October, corresponding to part of the second wave. The most frequent signs and symptoms has been be noted. Several differences in mortality risk factors have also been observed. These results might help to understand the characteristics of the second wave and the behaviour and danger of SARS-CoV-2 in India. Further studies are needed to confirm our findings

Diversity, distribution pattern, endemism and indigenous uses of wild edible plants in Cold Desert Biosphere Reserve of Indian Trans Himalaya

122-131Wild edible plants form an important source as a supplement/substitute food in times of scarcity for native communities. Use of wild plants as a food source is an integral part of the culture of tribal people. Therefore, the present study has been conducted in Cold Desert Biosphere Reserve (CDBR) of Trans Himalaya to; (i) assess the diversity and distribution pattern of wild edible plants; (ii) analyze for nativity and endemism; (iii) assess the indigenous uses and traditional practices; (iv) document the nutritional content of selected wild edible plants; and (v) suggest suitable management options. Total 91 wild edible plants, representing 64 genera and 31 families were recorded. Of these, 35 species were native, 02 species endemic and 19 species were near endemic. Various plant parts such as leaves (46 spp.), stems/shoots (18 spp.), fruits (17 spp.), etc., were eaten raw, roasted, boiled and cooked. The nutritional value of some of the wild edibles competes with the cultivated crops and vegetables. Therefore, to ensure the food security in the remote areas, there is a need to assess the populations of these species using quadrate method; develop conventional and in vitro propagation protocols for mass multiplication and their conservation in the in situ and ex situ conditions; and create awareness among the local inhabitants about the food value of these plants