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Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach
No full textA novel cocrystal is designed based on the C-H center dot center dot center dot O, O-H center dot center dot center dot O hydrogen bonding interactions and characterized using single crystal X-ray diffraction method. The theoretical calculations, and the noncovalent interactions (NCI) were carried out to understand the structure-directing interactions in the cocrystal. C-H center dot center dot center dot O, C-H center dot center dot center dot N, and C-H center dot center dot center dot pi interactions further stabilised the crystal structure. The two-dimensional chain structure is formed by the C-H center dot center dot center dot pi, C-H center dot center dot center dot N and C-H center dot center dot center dot Cl interactions. The molecular interactions in the crystal structure were analysed by considering the intermolecular contacts using Hirshfeld surface methods. The density functional theory (DFT) calculations were performed to predict the molecular structure and related electrical and chemical properties. The small bandgap value (2.6245 eV) of the cocrystal signifies its high reactivity. The NBO analysis of the second-order perturbation theory indicated the pi*(C29-C16) -> pi*( C32-C31) (220.66 kcal/mol), pi*(C8-C9) -> pi*( C10-C1) (200.43 kcal/mol) and pi*(C21-C23) -> pi*(C24-C15) (199.04 kcal/mol) anti-bonding orbitals results in intramolecular charge transfer causing stabilisation of the cocrystal. The results obtained from the theoretical calculations are found to be consistent with the experimental crystal structures. The pattern of the noncovalent interactions has been extensively studied and quantified using the DFT computations coupled with the Bader analysis. The presence of the green regions in the interlayer regions obtained by the NCI plot signifies the importance of weak noncovalent interactions. (C) 2021 Elsevier B.V. All rights reserved
Synthesis, structure elucidation, Hirshfeld surface analysis, energy frameworks and DFT studies of novel ethyl 2-(5-methyl-2-oxopyridin-N-yl)acetate (OPA)
No full textThe compound ethyl 2-(5-methyl-2-oxopyridin-N-yl)acetate (OPA) has been synthesized and characterized by H-1, C-13 NMR and mass spectra. The molecular structure was confirmed by single crystal X-ray diffraction studies. The compound crystallizes in triclinic crystal system with asymmetric unit Z = 2. The structure exhibits C-H center dot center dot center dot O type of intermolecular interaction. The compound is stabilized by C-H center dot center dot center dot pi and pi - pi interaction. The intermolecular interactions present in the molecule are validated by Hirshfeld surface analysis and the percentage contribution from individual atoms are calculated by 2D fingerprint plots. The interaction energies are visualized through energy frameworks which show dispersion energy is predominant. The Density Functional Theory (DFT) calculations were done in gaseous, aqueous, and solvent (acetone) phase. The energy gap between the molecular orbitals HOMO and LUMO in different phases is 4.573, 4.677, 4.673 eV respectively. The charge distribution in the molecule is visualized using molecular electrostatic potential map. The noncovalent interactions present in the molecule are revealed by reduced density gradient analysis. (C) 2022 Elsevier B.V. All rights reserved
Can urbanization accentuate hand use in the foraging activities of primates?
No full textObjectives How a species uses its anatomical manipulators is determined by its anatomy, physiology, and ecology. While ecology explains interspecific variation in gripping, grasping, and manipulating objects, its role in intraspecific variation in mouth- and hand-use by animals is less explored. Primates are distinguished by their prehensile capabilities and manual dexterity. In context to the adaptive pressures of urbanization on primates, we examined if mouth and hand use differed across the forest-urban gradient in food retrieval and processing under experimental and naturalistic conditions in cercopithecids, a family comprising several urbanizing primates. Materials and Methods We recorded the acquisition and processing of peanuts under experimental conditions in three groups of bonnet macaques (BM, Macaca radiata) differing in their dietary dependence on packaged food items along a rural-urban gradient. To affirm the pattern obtained in the experiment, we coded food acquisition of three cercopithecid species in similar habitats from video sources. Results Urban macaques had a disproportionately higher hand use to acquire and process peanuts while rural macaques had higher mouth use. Based on analyses of videos, urban populations of BM, Japanese macaque (M. fuscata) and vervet monkey (Chlorocebus pygerythrus) showed a bias toward hand use during food acquisition. Discussion The adaptive pressures of urbanization, like the manual constraints of extracting packaged foods and perhaps, the need for visual-haptic exploration of novel objects seem to accentuate hand use in synanthropic groups of primates. Additional research should ascertain similar patterns in other primates and determine specific aspects of urbanization that modulate the observed trend
The Doctrine of Copyright Exhaustion in Software Under Indian Copyright Act: A Cursory Glance
Get PDFThis study provides that copyright exhaustion serves an important social function of reducing the cost of information costs. Without it, buyers will be required to waste time and resources inquiring about their ability to resell copyrighted work. Because resale rights are generally regarded as desirable by society, the law should ordinarily grant them to buyers. There are costs associated with copyright exhaustion. The major drawbacks included a decline in the incentives to innovate as well as a regressive distributive effect as a result of copyright exhaustion’s restriction on some price discrimination methods. The breadth of copyright exhaustion should be determined by the balance of these benefits and costs. This study applies the doctrinal method and explores the preferred scope of copyright exhaustion. The study argues that the copyright owner should not be prevented from exercising control over the commercial importation of copyrighted work or distributions of digital work. However, copyright exhaustion should be restricted and the copyright should not be allowed to bypass it by including magic words in their standard-form agreements. The study will examine Article 14 of the Indian Copyright Act 1957 with Art. 30 of the copyright. The present study shall briefly examine the copyright law on the applicability of doctrine in Indian copyright jurisprudence
Cultural Horizon of Indian Foreign Policy: A Cursory Glance on Foundation Day of ICCR
Get PDFThe present article discusses the foundation of ICCR and its goals, as well as how Indian foreign policy has been intertwined with cultural diplomacy by ICCR through the years. The contribution of the Indian Council for Cultural Relations (ICCR) to a foreign student's achievement of his or her goals is significant. ICCR is more than just a financial support organization for educational purposes; it is a solid pillar for every foreigner pursuing their aspirations of achievement and illumination. Throughout student stay and education in India, each member of the ICCR family is dedicated to motivating, supporting, soothing, securing, and advising you. India's greatest achievement is that it has remained true to its own land's values and religious teachings throughout the years. The author tries to spotlight the reasons that have led to India's transformation into soft power. Finally, the article discusses the principles of Indian foreign policy that hold Indian engaged with the world tightly
Social Science Research on Infectious Diseases of Poverty
No full textWorld Health Organization (WHO) says since the 1970s, few new infectious diseases have almost quadrupled in developing countries. As per the WHO estimation, around 1.3 billion poor people across the globe are directly suffering from povertyrelated infectious diseases including Malaria, Diarrhoea, HIV, Tuberculosis, Dengue, etc. Deprivation, poverty, lack of quality medical care, social exclusion, etc lead to poverty-related infectious diseases. The major aim of the study is to shed light on the significance of social sciences research on infectious diseases of poverty This paper is based on a review . of various literature and other valid sources. The study indicates the connection between infectious diseases and poverty is dynamic and multifaceted. Underserved, marginalized, and socially excluded groups are mainly at greater risk due to their sub-optimal socio-economic status and unscientific health care behavior. Hence, social research on infectious diseases of poverty is needed for the hour. This paper concludes that the conversions of social research into needy health policies and a better concentration on the ground requirement in resource-poor settings are essential. Urgent ground research is required to reveal how poverty is shaped and reshaped, in different cultural settings, and structurally persistent causing different fatal diseases among the most excluded communities
Pyrrolidine-based cationic γ-peptide: a DNA-binding molecule works as a potent anti-gene agent
Get PDFPyrrolidine-based cationic peptides showing high stability to enzyme degradation and strong binding affinity towards DNA are widely investigated as tools to interfere in gene expression. Several studies have been focused on γ-peptide analogs with modifications on the peptide backbone in the attempt to overcome solubility, uptake, and aggregation issues. Pyrrolidine-based γ-peptide derivatives having two different modes of backbone conformation show interesting properties in terms of secondary structure and affinity of binding towards nucleic acids. In this paper, we illustrate our results obtained on two cationic 8-mer γ-peptides Gp1 and Gp2, and how they differ in side-chain spacing along the backbone was tested for DNA binding and DNA transfection activity. Both γ-peptides are stable toward protease digestion. Gp1 binds to DNA more tightly than GP2. This binding ability of Gp1 is attributed to its characteristic of single-chain PPII-like conformation. The Gp1 shows a reduction in its electrophoretic mobility when treated with plasmid DNA. The DNA transfection ability of γ-peptide Gp1 was compared with commercially available transfection reagent Effectene. In each case, Gp1 significantly enhanced the transfection efficiency (40%) of plasmid in Schneider cells compared to the commercial reagent (18%). The other γ-peptide GP2 is not active
The Fourth World Tussle for Recognition of Rights under International Law: A Cursory Glance
Get PDFThis article examines the recognition of the Fourth World under International Law (FWIL). It is especially appropriate to talk about the role of international law from the context of the Indigenous peoples, where the fourth world literature has strongly expressed ideas like the Fourth World and Indian Reality by George Manuel and Michael Poslums in 1974. The study offers a new perspective on to struggle for freedom. It explores the contour of the social and political path for recognising indigenous rights for political sovereignty and Independence under International Law. This article outlines the nexus between Fourth-World populations and Third-World nations' experiences, expectations, and legal strategies. Since this piece does not describe a semantic and etymological evolution, the study relies on the literature that has already been written about the Third World. The study ponders a question what are the justifications nations might have for refusing to uphold indigenous people's rights within their borders? How can countries collaborate more effectively to support indigenous people in these circumstances? The study employs a doctrinal method with a normative approach and relies on third-world primary and secondary literature
First report of Sclerotium rolfsii (=Athelia rolfsii) associated with root rot and leaf spot on clove basil (Ocimum gratissimum L.) in India
No full textSplit and non-split hub number of graphs
Get PDFA split hub set S in a graph G is a hub set such that the induced subgraph hV n Si is disconnected. The split hub number of G, denoted by hs(G) is the minimum size of a split hub set in G. In this paper, the split hub number for several classes of graphs is computed and we investigate the relationship of hs(G) with other known pa- rameters of G. Also the concept of non-split hub number is introduced and its exact values for some standard graphs are computed