University of Calcutta (informally known as Calcutta University or CU) is a collegiate public state university located in Kolkata, West Bengal, India.&nbsp;Within India it is recognized as a &quot;Five-Star University&quot; and accredited &quot;A&quot; Grade by National Assessment and Accreditation Council.

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The University of Calcutta has secured the Fifth position among the Universities of India in the prestigious &quot;Indian University Ranking 2019&quot; list, released by the NIRF of the Ministry of Human Resource Development, Government of India.

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It was established on 24 January 1857, and was one of the first institutions in Asia to be established as a multidisciplinary and Western-style university. Its alumni and faculty include several heads of state, heads of government, social reformers, prominent artists, only academy award winner and Dirac medal winner in India, many Fellows of the Royal Society and five Nobel laureates as of 2019 which is highest in South Asia.

University Of Calcutta

Chemical Technology

The main objective of this work was to explore the improved water dispersibility obtained in natural graphite after its surface treatment. The superior flowability of the aqueous suspension of an alumina-rich representative castable matrix incorporating that surface-modified graphite without prior sonication has been observed. The typical role of alumina-based thin coating on graphite has also been addressed. © 2020, Springer Science+Business Media, LLC, part of Springer Nature.

World University root node

Refractories and Industrial Ceramics

Improvement of Rheological Characteristics of Carbon Containing Alumina-Rich Castable Matrix by Surface-Treated Graphites

A set of unique triptycene-based and organic Schiff-base-linked polymers (TBOSBLs) are conveniently synthesized in which triptycene motifs are connected with 1,3,5-triformylphloroglucinol units via Schiff-base linkages. TBOSBLs are amorphous, thermally stable with a reasonable surface area (SABET up to 649 m2/g), and have abundant nanopores (pore size &lt; 100 nm). TBOSBLs are good sorbents for small gas molecules (such as CO2, H2, and N2) and they can selectively capture CO2 over N2. Additionally, TBOSBLs show superior antiproliferative activity against human colorectal cancer cells relative to previously reported covalent organic frameworks (COFs). The mechanism of cell death is also studied elaborately. Copyright © 2020 American Chemical Society.

Fulltext

ACS Omega

Triptycene-Based and Schiff-Base-Linked Porous Networks: Efficient Gas Uptake, High CO2/N2 Selectivity, and Excellent Antiproliferative Activity

Like other human oncoproteins, Cancerous Inhibitor of Protein Phosphatase 2A (CIP2A) exerts cancer promoting function through interaction with other partner proteins, such as MYC and Protein Phosphatase 2A (PP2A). CIP2A regulates several MYC-independent and/or dependent gene expression programs. Broadly, CIP2A can inhibit PP2A, and especially it has been shown to inhibit MYC-associated PP2A, precisely to increase MYC stability and function. Availability of crystal structure has broached the research focus to develop new therapeutics targeting CIP2A. In the present study, structural information of the protein has been used for identification of modulators for homo-dimer CIP2A using advanced structure-based drug design approaches. The compound library, ‘Maybridge Screening Collection’ database (∼62,000 compounds) has been virtually screened to find out potent modulators for CIP2A. Identification of hotspot region on CIP2A protein-protein interaction interface has been performed using three different tools (HotPoint, SiteMap and icmPocketFinder). Thereafter, molecular docking (Extra Precision and Induced Fit Docking), and long range molecular dynamics simulation analysis, and ADME profile analysis have been carried out for screening purposes. Calculations of MM-PBSA based binding free energy (ΔG), and Density Functional Theory for quantum chemical simulations have been carried out for the hit compounds obtained through multi-step molecular docking based virtual screening technique. The multi-chemometric studies suggested that hit modulators have formed significant numbers of molecular interactions with hotspot residues in the homo-dimer interface region, which enable to hold CIP2A binding stability. Compounds with average ΔG values (ranging –3.4 x 10−2 to −1.1 x 10−2 KJ/mol) signifying promising CIP2A modulators. Communicated by Ramaswamy H. Sarma. © 2020 Informa UK Limited, trading as Taylor & Francis Group.

Journal of Biomolecular Structure and Dynamics

Exploring CIP2A modulators using multiple molecular modeling approaches

In this research, we have implemented two-dimensional quantitative structure-activity relationship (2D-QSAR) modeling using two different datasets, namely, acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzyme inhibitors. A third dataset has been derived based on their selectivity and used for the development of partial least squares (PLS) based regression models. The developed models were extensively validated using various internal and external validation parameters. The features appearing in the model against AChE enzyme suggest that a small ring size, higher number of −CH2- groups, higher number of secondary aromatic amines and higher number of aromatic ketone groups may contribute to the inhibitory activity. The features obtained from the model against BuChE enzyme suggest that the sum of topological distances between two nitrogen atoms, higher number of fragments X-C(=X)-X, higher number of secondary aromatic amides, fragment R–CR-X may be more favorable for inhibition. The features obtained from selectivity based model suggest that the number of aromatic ethers, unsaturation content relative to the molecular size and molecular shape may be more specific for the inhibition of the AChE enzyme in comparison to the BuChE enzyme. Moreover, we have implemented the molecular docking studies using the most and least active molecules from the datasets in order to identify the binding pattern between ligand and target enzyme. The obtained information is then correlated with the essential structural features associated with the 2D-QSAR models. © 2020 Elsevier Ltd

Computational Biology and Chemistry

In silico modeling for dual inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes in Alzheimer's disease

International Journal of Quantitative Structure-Property Relationships {\ldots}

Chemometric Modeling of Structurally Diverse Carbamates for the Inhibition of Acetylcholinesterase (AChE) Enzyme in Alzheimer's Disease

The present study accomplishes the partial reduction of CO2 to carbon monoxide in a dielectric barrier discharge (DBD) reactor packed with g-C3N4 and TiO2 or ZnO mixed with g-C3N4. Typical results indicate that the ZnO + g-C3N4 packed reactor provides ~12% CO2 conversion at SIE of 4.8 J/mL, whereas DBD yields only ~7.5% conversion under the same experimental conditions. The best performance of the ZnO integrated system is due to the presence of more basic sites than those of the TiO2 packed system, which enables effective adsorption of acidic CO2 on its surface. The highest energy efficiency of 1.106 mmol/kJ is achieved with 5% ZnO + g-C3N4 at SIE of 4.8 J/mL, whereas DBD exhibits only 0.746 mmol/kJ under the same conditions. Notably, catalyst packing also enables the highest carbon balance of ~97%. © 2020 Elsevier Inc.

Environmental Research

A facile method to decompose CO2 using a g-C3N4-assisted DBD plasma reactor

Metal-organic frameworks derived nanostructures with extraordinary variability, and many unprecedented properties have recently emerged as promising catalytic materials to address the challenges in the field of modern organic synthesis. In this contribution, the present work reports the fabrication of an intricately designed magnetic MOF composite based on Mn-BDC (manganese benzene-1,4-dicarboxylate/manganese terephthalate) microflakes via a facile and benign in situ solvothermal approach. Structural information about the as-synthesized hybrid composite has been obtained with characterization techniques such as TEM, SEM, XRD, FT-IR, AAS, EDX, ED-XRF, and VSM analysis. Upon investigation of catalytic performance, the resulting material unveils remarkable efficacy toward facile access of a diverse array of pharmaceutically active 1,2,3-triazoles from a multicomponent coupling reaction of terminal alkynes, sodium azide, and alkyl or aryl halides as coupling partners. In addition to a wide substrate scope, the catalyst with highly accessible active sites also possesses a stable catalytic metal center along with superb magnetic properties that facilitate rapid and efficient separation. The prominent feature that makes this protocol highly desirable is the ambient and greener reaction conditions in comparison to literature precedents reported to date. Further, a plausible mechanistic pathway is also proposed to rationalize the impressive potential of the developed catalytic system in the concerned reaction. We envision that findings from our study would not only provide new insights into the judicious design of advanced MOF based architectures but also pave the way toward greening of industrial manufacturing processes to tackle critical environmental and economic issues. © 2020 American Chemical Society.

Inorganic Chemistry

Harnessing the Untapped Catalytic Potential of a CoFe2O4/Mn-BDC Hybrid MOF Composite for Obtaining a Multitude of 1,4-Disubstituted 1,2,3-Triazole Scaffolds

In today's global society, the development of novel materials for wastewater treatment has attracted the interest of academic and industrial researchers as this can ensure reliable access to clean water. Herein, we report for the first time the development of an economical and sustainable bimetallic nanocatalytic system comprising a polymeric magnetic chitosan support decorated with redox couple Co-Ni nanoparticles and highlight its role in the in situ generation of hydroxyl radical species that can effectively catalyze the degradation of toxic water contaminants, including the pesticide 2,4-dichlorophenoxyacetic acid (2,4-D) and the azo dye methyl orange (MO). Coumarin fluorescence probe and radical scavenging studies provided valuable insights into the mechanistic pathway, revealing the in situ generation of hydroxyl radicals that were responsible for expediting the degradation process. Kinetics studies revealed that the degradation process followed pseudo-first-order kinetics in both cases (with kinetic constant values of 0.07517 min-1 for 2,4-D and 0.03352 min-1 for MO at room temperature under neutral pH conditions). In addition, reusability studies suggested that the Co-Ni@CS@Fe3O4 nanocatalyst maintained its degradation efficacy even after eight consecutive cycles. Notably, this is the first report that effectively exploits a synergistic combination of two transition metals, Co and Ni, anchored onto the surface of chitosan-coated Fe3O4 nanoparticles to effectively catalyze the degradation of hazardous contaminants in the presence of a green oxidant under neutral and ambient conditions. © 2020 the Partner Organisations.

Materials Chemistry Frontiers

In situ hydroxyl radical generation using the synergism of the Co-Ni bimetallic centres of a developed nanocatalyst with potent efficiency for degrading toxic water pollutants

In the current research, we have developed robust two-dimensional quantitative structure-activity relationship (2D-QSAR) and pharmacophore models using a dataset of 314 heterocyclic β-amyloid aggregation inhibitors. The main purpose of this study is to determine the essential structural features which are responsible for the inhibition of β-amyloid aggregation. Prior to the development of the 2D-QSAR model, we applied a multilayered variable selection method to reduce the size of the pool of descriptors, and the final models were built by the partial least squares (PLS) regression technique. The models obtained were thoroughly analysed by applying both internal and external validation parameters. The validation metrics obtained from the analysis suggested that the developed models were significant and sufficient to predict the inhibitory activity of unknown compounds. The structural features obtained from the pharmacophore model, such as the presence of aromatic rings and hydrogen bond acceptor/donor or hydrophobic sites, are well corroborated with those of the 2D-QSAR models. Additionally, we also performed a molecular docking study to understand the molecular interactions involved in binding, and the results were then correlated with the requisite structural features obtained from the 2D-QSAR and 3D-pharmacophore models. © 2020 Elsevier Ltd