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Structural exploration of functionalised organic materials is the forefront of current research including crystal engineering. Six conjugated nitroalkene mediated heterocyclic analogs were crystallized and investigated its supramolecular characteristics systematically through Hirshfeld surface analysis with special reference to both inter and intra molecular hydrogen bonding patterns leading to its stability in the solid state. Herein the compounds 1–4 are α-aminoalkylated nitroalkenes, where 5 and 6 belong to α-hydroxy methylated nitroalkenes. Those interactions applicable to the present work include H⋯H, S⋯H, C⋯H, N⋯H, O⋯H and π-based interactions together with N···π. H⋯H contact majoring in 1–3 and the mainstream interaction of compounds 4–6 are O⋯H/H⋯O while nitro-π interactions are limited in number but present in variants 1, 5 and 6. Besides the mentioned short contacts, various non-covalent interactions are also involved in the molecular architecture of the organic scaffolds (1–6) are also reported.

Luteolin (C15H10O6) is an important flavonoid found in many fruits, plants, medicinal herbs, and vegetables exhibiting many pharmacological properties. The anticancer, antitumor, antioxidant, and anti-inflammatory activities of luteolin have been reported. The pharmacological action of small molecules is dependent upon its interaction with biomacromolecules. The interactions of small molecules with DNA play a major role in the transcription and translation process. In this work, we explored the energetic profile of DNA–luteolin interaction by isothermal titration calorimetry (ITC). The effect of temperature and salt concentration on DNA binding was examined by UV-Vis method. The mode of interaction was further probed by UV melting temperature analysis and differential scanning calorimetry. An atomic level insight on the recognition of luteolin with DNA was achieved by employing molecular dynamics (MD) simulation on luteolin in complex with AT- and GC-rich DNA sequences. AMBER force field proves to be appr...

Curcumin is a natural phytochemical from the rhizoma of Curcuma longa, the popular Indian spice that exhibits a wide range of pharmacological properties like antioxidant, anticancer, anti-inflammatory, antitumor, and antiviral activities. In the published literatures we can see different studies and arguments on the interaction of curcumin with DNA. The intercalative binding, groove binding and no binding of curcumin with DNA were reported. In this context, we conducted a detailed study to understand the mechanism of recognition of dimethylsulfoxide-solubilized curcumin by DNA. The interaction of curcumin with calf thymus DNA (ctDNA) was confirmed by agarose gel electrophoresis. The nature of binding and energetics of interaction were studied by Isothermal Titration Calorimetry (ITC), Differential Scanning Calorimetry (DSC), UV-visible, fluorescence and melting temperature (Tm) analysis. The experimental data were compared with molecular modeling studies. Our investigation confirmed that dimethylsulfoxide-solubilized curcumin binds in the minor groove of the ctDNA without causing significant structural alteration to the DNA.

Piperine, the bioactive phytochemical from black pepper (Piper nigrum L.), is a nontoxic natural compound exhibiting many physiological and pharmacological properties. They include antioxidant, anti-inflammatory, antimutagenic, antitumor, antiapoptotic, antigenotoxic, antiarthritic, antifungal, antimicrobial, antidepressant, anti-HBV, and gastro-protective activities. It also enhances the bioavailability of phytochemicals and drugs. The molecular mechanism of action of piperine with DNA has not yet been addressed, while its pharmacological activities have been reported. In this work we report for the first time the interaction of piperine molecule with DNA duplex. We have carried out UV-vis absorption and fluorescence spectroscopy to confirm the binding of piperine with calf thymus DNA (ctDNA). The energetics of interaction of piperine with ctDNA was monitored by isothermal titration calorimetry (ITC). Differential scanning calorimetry (DSC) and melting temperature (Tm) analysis were also performed, confirming a minor groove mode of binding of piperine with ctDNA. The binding free energy ΔG values obtained from molecular dynamics simulation studies agree well with ITC values and reveal a sequence dependent minor groove binding exhibiting a specificity toward AT rich sequences.

6-Gingerol [5-hydroxy-1-(4-hydroxy-3-methoxyphenyl) decan-3-one], the bio-active ingredient of the popular Indian spice ginger (Zingiber officinale Roscoe), is well-known for its pharmacological and physiological actions. The potent antioxidant, antiemetic, antiulcer, antimicrobial, analgesic, hypoglycemic, antihypertensive, antihyperlipidemic, immunostimulant, anti-inflammatory, cardiotonic, and cancer prevention activities of 6-Gingerol has been investigated and explored. 6-Gingerol is a good candidate for the treatment of various cancers including prostrate, pancreatic, breast, skin, gastrointestinal, pulmonary, and renal cancer. In this study we report for the first time the molecular recognition of 6-Gingerol with calf thymus DNA (ctDNA) through experimental and molecular modeling techniques confirming a minor groove binding mode of 6-Gingerol with ctDNA. Fluorescence and UV–vis spectroscopic studies confirm the complex formation of 6-gingerol with ctDNA. The energetics and thermodynamics of the interaction of 6-Gingerol with ctDNA was explored by Isothermal Titration Calorimetry (ITC) and Differential Scanning Calorimetry (DSC). The ctDNA helix melting upon 6-Gingerol binding was examined by melting temperature Tm analysis. Further the electrophoretic mobility shift assay confirms a possible groove binding of 6-Gingerol with ctDNA. Molecular docking and Molecular dynamics (MD) studies provide a detailed understanding on the interaction of 6-Gingerol binding in the minor groove of DNA which supports experimental results.

The work falls into two parts. There is first of all a theoretical comparison of European children with Indian children. Although in the case of the latter, their development was studied personally, for the European child we relied on the conclusions arrived at by European Psychologists through their researches and experiments. The authorities for these being mainly, Charlottee Buhler, Susan Isaacs, William Stern and Piaget. The development of European children was studied in three main fields with an introduction setting forth the justifications for studying childrens1 development in these clear-cut divisions. These three fields are (1) Language and Thought, (2) Play. (5) Social and Emotional Development. In the light of these, the development of Indian Children was introduced tentatively. There is no claim to strictly scientific accuracy in this portion of the work with regard to Indian children, a comprehensive study being beyond the scope of a single worker within the limited period of six months. The second portion of the work is a statistical survey of the results of the 'Francis Gaw Scale of Performance Tests.1 For matters of comparison, the figures for European children are those arrived at by Francis Gaw. The Indian children tested were from a rather well represented School in Trivandrum, South India. These tests were all non-verbal, and even among these, care was taken to discard those which involved any particular culture. Ten tests were at first chosen, later three were dropped through lack of time, and one because the material met with disaster, and it was not possible to have it replaced in India. Although the province chosen for the tests was limited, and the upper strata of society absent, yet the figures may reliably represent the achievements of South Indian Children as a whole, for that particular strata of society.