Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids

Two new crystalline solids, namely, 5-amino­tetra­zole–3,5-di­hydroxy­benzoic acid–water (1/4/6), CH3N5·4C7H6O4·6H2O (I), and 5-amino­tetra­zolium 3,5-di­nitro­salicylate, CH4N5+·C7H3N2O7− (II), have been synthesized and characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis. The crystal packing arrangements of I and II are governed by N—H⋯O and O—H⋯O hydrogen-bonding inter­actions. In cocrystal I, adjacent acid mol­ecules are linked through O—H⋯O hydrogen bonds, forming a dimer with an R22(8) motif. In salt II, the tetra­zolium cation and acid anion are linked through N—H⋯O hydrogen bonds to also form a dimer with an R22(8) motif. Further N—H⋯O and O—H⋯O hydrogen bonds help to stabilize the crystal packing, along with aromatic π–π stacking inter­actions in I and carbon­yl⋯π inter­actions in II. The Hirshfeld surface analysis and fingerprint plots reveal that O⋯H/H⋯O inter­actions contribute 34.4% of the total inter­actions in the crystal packing of cocrystal I and 36.7% in salt II.Publisher PDFPeer reviewe

Generating a potent inhibitor against MCF7 breast cancer cell through artificial intelligence based virtual screening and molecular docking studies

844-856Artificial Intelligence (AI) has been widely adopted by pharmaceutical industry to aid rationally drug design and development by fostering the quick delivery of drug targets with optimized structures in spite of huge chemical space of >1060 drug molecules. Tamoxifen, Selective Estrogen Receptor Modulator (SERM), is the drug for breast cancer cell, MCF 7 with many side effects. Tamoxifen may cause side effects like increased bone or tumor pain, pain or reddening around the tumor site, hot flashes, nausea and excessive tiredness etc., Therefore, compound which can resist ER’s bioactivity is considered as an important target for treating breast cancer. In this study, AI based Virtual Screening (VS) method using an efficient Generative Neural Network (GNN) model has been experimented to generate high inhibitory potential hit drug-like inhibitors. Physicochemical, Pharmacokinetic and toxicity analysis are carried out for conforming the sub-selection of drug-likeness of inhibitors. Additionally, Molecular Docking studies with DNA (355D) and protein (3EU7) are performed for the evaluation of binding affinity, prediction of intermolecular interactions and inhibition constant. The docked results of the inhibitor M22 (methyl 2-[(2-benzoylphenyl) carbamoyl] benzoate) has low free energy of binding (-8.61 Kcal/mol and -8.05 Kcal/mol) and low Inhibition constant, Ki, value (0.486 μM and 1.25 μM) as compared to Tamoxifen (-6.7 Kcal/mol & -5.62 Kcal/mol and 12.2 μM & 75.85 μM). Thus, minimum amount of the M22 inhibitor is enough as compared to Tamoxifen and M22 has 3 benzene rings, extended conjugation, amide linkage and huge number of labile electrons which facilitates as a potent drug. This study provides a greenish path to synthesise a potent inhibitor, M22, for further experimental studies rather than preparing number of inhibitors on the atom economy way

Physiological traits imparting drought stress tolerance to promising sugarcane (Saccharum spp.) clones

Not AvailableDrought is one of the most important environmental constraints limiting sugarcane (Saccharum spp.) production worldwide. It is estimated that nearly 60% of the total sugarcane area suffers from water stress. Using the important physiological markers, drought tolerance potential of elite sugarcane clones is evaluated every year at ICAR-Sugarcane Breeding Institute, Coimbatore to identify those suitable for cultivation in drought prone areas of India. The present study is the field evaluation of six sugarcane clones in the advanced varietal trial conducted during the year 2018–2019, wherein the relevance of physiological traits conferring adaptive tolerance to drought is reinstated. In the formative phase, drought stress resulted in an average reduction of 20.5, 36.5, 22.1, 5.9 and 4.7 per cent in shoot population, plant height, leaf area index, SPAD chlorophyll index and photochemical efficiency (Fv/Fm) respectively. However, the clones Co 12009 and Co 12012 showed relatively better growth attributes both under control and drought stress which were on par with the resistant standards Co 86032 and Co 99004. Drought induced 12.6, 15.7, 23.5 and 32.9% reduction in internodal length, cane height, single cane weight and cane yield, however the clones Co 12009 and Co 12012 recorded comparatively higher cane yield of 86.6 and 94.1 tonnes/ha under drought condition, respectively. The clones Co 12009 and Co 12012 were rated as tolerant due to their ability to sustain cane yield and juice quality potential under drought stress, which might be attributed to retaining superior morphological and physiological traits.Not Availabl

CCDC 2181467 &:2181468 Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

1,3-Bis(2-cyanopropan-2-yl)-5-methylbenzene

The complete molecule of the title compound [systematic name: 2,2′-(5-methyl-1,3-phenylene)bis(2-methylpropanenitrile)] is generated by a crystallographic twofold axis, which leads to disorder of the H atoms on the methyl group attached to the benzene ring. The dihedral angle between the benzene ring and the nitrile group is 26.2 (2)°. In the crystal, pairs of weak C—H...π interactions link molecules into dimers. The molecule absorbs at 212 nm as a result of a π–π* transition

Simultaneous Application of Biosurfactant and Bioaugmentation with Rhamnolipid-Producing Shewanella for Enhanced Bioremediation of Oil-Polluted Soil

In the present study, a combined treatment strategy involving the addition of rhamnolipid, rhamnolipid-producing bacteria (Shewanella sp. BS4) and a native soil microbial community for the remediation of hydrocarbon-contaminated soil under pilot-scale conditions was adopted. The isolate BS4 (rhl+), demonstrating the highest emulsification activity and surface tension reduction efficiency, was identified based on 16 S rDNA sequencing as Shewanella sp. strain. Growth conditions for rhamnolipid production were optimized based on Central Composite Design (CCD) as 2.9% crude oil, a 54 × 106 CFU g−1 inoculation load of soil, a temperature of 30.5 °C, and a pH of 6.7. In situ bioremediation experiments, conducted using hydrocarbon-contaminated soil treated with the combination of rhamnolipid and rhamnolipid-producing bacteria, showed that the inoculated Shewanella sp. BS4, along with the indigenous soil microbial community, supported the highest hydrocarbon-degrading bacterial population and soil respiration activity, and this treatment resulted in 75.8% hydrocarbon removal efficiency, which was higher compared to contaminated soil devoid of any treatment

Nitrides of Non‐Main Group Elements

Abstract In the last two decades, there has been a renewed interest in the chemistry of nitrides and nitridometalates. Both binary and higher nitrides MxNy have already featured prominently as refractory materials, corrosion‐ and mechanical wear‐resistant coatings, hard materials, and hard magnets; thin films are used as diffusion barriers in integrated circuits. Whereas research on binary transition metal nitrides is mostly driven by technical and economic interests, the investigation on nitridometalates primarily focuses on exploration with respect to the development of new synthetic strategies and the design of new materials. Within this field of interest, especially the nitride chemistry of rare earth metals is still comparably undeveloped. Chemical bonding in binary nitrides varies from primarily salt‐like via covalent to metallic, whereas nitridometalates are best described as containing covalent complex anions [MxNy]z− with alkali, alkaline earth, or rare earth metal cations providing electroneutrality