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

From the viewpoint of meeting the current green chemistry challenges in chemical synthesis, there is a need to disseminate how the cocktail of acylation and activation can play a pivotal role in affording bioactive acylated products comprising substituted ketone motifs in fewer reaction steps, with higher atom-economy and improved selectivity. In recent years, a significant number of articles employing the title compounds "aldehydes"as magnificent acylation surrogates which are less toxic and widely applicable have been published. This review sheds light on the compounds use for selective acylation of arene, heteroarene and alkyl (sp3, sp2 and sp) C-H bonds by proficient utilization of the C-H activation strategy. Critical insights into selective acylation of diverse moieties for the synthesis of bioactive compounds are presented in this review that will enable academic and industrial researchers to understand the mechanistic aspects involved and fruitfully employ these strategies in designing novel molecules. © The Royal Society of Chemistry.

World University root node

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Organic and Biomolecular Chemistry

Aldehydes: Magnificent acyl equivalents for direct acylation

We report here the preparation of an aminoxy amide-based pseudopeptide-derived building block using furanoid sugar molecules. Through the cyclo-oligomerization reaction, we generate a hybrid triazole/aminoxy amide macrocycle using the as-prepared building block. The novel conformation of the macrocycle has been characterized using NMR and molecular modeling studies, which show a strong resemblance of our synthesized compound to D-,L-α-aminoxy acid-based cyclic peptides that contain uniform backbone chirality. We observe that the macrocycle can efficiently and selectively bind Cl- ion and transport Cl- ion across a lipid bilayer. 1H NMR anion binding studies suggest a coherent relationship between the acidity of aminoxy amide N-H and triazole C-H proton binding strength. Using time-based fluorescence assay, we show that the macrocycle acts as a mobile transporter and follows an antiport mechanism. Our synthesized macrocycle imposes cancer cell death by disrupting ionic homeostasis through Cl- ion transport. The macrocycle induced cytochrome c leakage and changes in mitochondrial membrane potential along with activation of family of caspases, suggesting that the cellular apoptosis occurs through a caspase-dependent intrinsic pathway. The present results suggest the possibility of using the macrocycle as a biological tool of high therapeutic value. © 2020 American Chemical Society.

ACS Omega

A novel cyclic mobile transporter can induce apoptosis by facilitating chloride anion transport into cells

bioRxiv

Mechanistic Studies of the Stabilization of Insulin Helical Structure by Coomassie Brilliant Blue

We have developed a robust quantitative structure–activity relationship (QSAR) model employing a dataset of 98 heterocycle compounds to identify structural features responsible for BACE1 (beta-secretase 1) enzyme inhibition. We have used only 2D descriptors for model development purpose thus avoiding the conformational complications arising due to 3D geometry considerations. Following the strict Organization for Economic Co-operation and Development (OECD) guidelines, we have developed models using stepwise regression analysis followed by the best subset selection, while the final model was developed by partial least squares regression technique. The model was validated using various internationally accepted stringent validation parameters. From the insights obtained from the developed model, we have concluded that heteroatoms (nitrogen, oxygen, etc.) present within to an aromatic nucleus and the structural features such as hydrophobic, ring aromatic and hydrogen bond acceptor/donor are responsible for the enhancement of the BACE1 enzyme inhibitory activity. Moreover, we have performed the pharmacophore modelling to unveil the structural requirements for the inhibitory activity against the BACE1 enzyme. Furthermore, molecular docking studies were carried out to understand the molecular interactions involved in binding, and the results are then correlated with the requisite structural features obtained from the QSAR and pharmacophore models. © 2019, © 2019 Informa UK Limited, trading as Taylor & Francis Group.

SAR and QSAR in Environmental Research

Exploring 2D-QSAR for prediction of beta-secretase 1 (BACE1) inhibitory activity against Alzheimer’s disease

Background: Alzheimer’s disease (AD), a neurological disorder, is the most common cause of senile dementia. Butyrylcholinesterase (BuChE) enzyme plays a vital role in regulating the brain ace-tylcholine (ACh) neurotransmitter, but in the case of Alzheimer’s disease (AD), BuChE activity gradu-ally increases in patients with a decrease in the acetylcholine (ACh) concentration via hydrolysis. ACh plays an essential role in regulating learning and memory as the cortex originates from the basal fore-brain, and thus, is involved in memory consolidation in these sites. Methods: In this work, we have developed a partial least squares (PLS)-regression based two dimensional quantitative structure-activity relationship (2D-QSAR) model using 1130 diverse chemical classes of compounds with defined activity against the BuChE enzyme. Keeping in mind the strict Organization for Economic Co-operation and Development (OECD) guidelines, we have tried to select significant descriptors from the large initial pool of descriptors using multi-layered variable selection strategy using stepwise regression followed by genetic algorithm (GA) followed by again stepwise regression technique and at the end best subset selection prior to development of final model thus reducing noise in the input. Partial least squares (PLS) regression technique was employed for the development of the final model while model validation was performed using various stringent validation criteria. Results: The results obtained from the QSAR model suggested that the quality of the model is accept-able in terms of both internal (R2= 0.664, Q2= 0.650) and external (R2Pred= 0.657) validation parameters. The QSAR studies were analyzed, and the structural features (hydrophobic, ring aromatic and hydrogen bond acceptor/donor) responsible for enhancement of the activity were identified. The developed model further suggests that the presence of hydrophobic features like long carbon chain would increase the BuChE inhibitory activity and presence of amino group and hydrazine fragment promoting the hydrogen bond interactions would be important for increasing the inhibitory activity against BuChE enzyme. Conclusion: Furthermore, molecular docking studies have been carried out to understand the molecular interactions between the ligand and receptor, and the results are then correlated with the structural features obtained from the QSAR models. The information obtained from the QSAR models are well cor-roborated with the results of the docking study. © 2020 Bentham Science Publishers.

Current Topics in Medicinal Chemistry

A multi-layered variable selection strategy for qsar modeling of butyrylcholinesterase inhibitors

The variation of modern separation technology of aromatics/aliphatics mixture is membrane process and development of new membrane materials (polymeric and composite) for high efficiency. Nano-polyaniline has been prepared by bulk polymerisation method and is used for the fabrication of (nano)polyaniline/polyimide ((nano)PANI/PI) composite membrane to achieve pervaporative separation of 1-octene/benzene mixture. Benzene is carcinogenic compound in group 1 of monograph of International Agency for Research on Cancer. Transmission electron microscopy confirmed the generation of (nano)PANI (particle size 8-9 nm). Both membrane and (nano)PANI have been characterised by Fourier transmission infra-red spectroscopy, Scanning electron microscopy, X-ray diffraction and Atomic force microscopy. The swelling behaviour and mechanical properties of the composite membrane are also investigated. Incorporation of (nano) PANI in the polyimide matrix increases the polarity of the membrane, thereby increasing its selectivity towards 1-octene. The highest permeation flux and separation factor achieved are13.88 kg.m-2h-1 and 6.44 respectively at 333 K and 1 mm Hg downstream pressure. © 2020, National Institute of Science Communication and Information Resources. All rights reserved.

Indian Journal of Chemical Technology

Fabrication and characterization of composite (nano)polyaniline/polyimide membrane for pervaporative separation of 1-octene/benzene mixtures

Background: Defense personnel utilize capsaicin-based ocular sprays as non-lethal agents for law implementation during instances of mob violence. This study involves the capsaicin antagonist Capsazepine and the investigation of whether Capsazepine’s antagonistic approach can be favorably utilized for defense utilization to block capsaicin-initiated pain and inflammation via the ocular pathway. Research design and methods: Ocular capsazepine in situ gels were prepared with polymers Pluronic F-127 and Chitosan; optimized formulation was quantified in ocular tissues chromatographically and by in vivo live ocular imaging; anti-inflammatory efficacy was determined by eye irritation testing, corneal and retinal imaging, ocular prostaglandin estimation, and by viability and proliferation testing using human ocular cell lines, etc. Results: A physicochemically stable Capsazepine in situ gel was formulated which showed little ocular irritation, considerable transcorneal permeation; was precisely quantified in ocular tissues by gas chromatography and in vivo live ocular imaging; showed anti-inflammatory properties against capsaicin by eye imaging experiments, prostaglandin declination and showed acceptable cytocompatibility when studied using human ocular cell lines. Conclusions: The fabricated in situ Capsazepine gel system might be promising for ocular delivery as it appears a pharmacologically potent and safe development, suitable for utilization in the ocular clinical therapy, provided there is additional research to substantiate it. © 2020, © 2020 Informa UK Limited, trading as Taylor & Francis Group.

Expert Opinion on Drug Delivery

Amelioration from the ocular irritant Capsaicin: development and assessment of a Capsazepine in situ gel system for ocular delivery

Nateglinide (NAT) and Pioglitazone (PIO) are an antidiabetic drugs combination and currently under clinical trial in countries like Japan. In this study, an alternative, a simple, sensitive high-performance liquid chromatography method has been developed (limit of detection: 15 ng/mL and limit of quantification: 50 ng/mL) for simultaneous estimation of this drug combination in rat plasma. Most remarkably, bioavailability of NAT has been increased markedly on coadministration with PIO, than when it was administered alone. Thus, PIO is assumed to retard the catabolism of NAT by inhibiting metabolic liver-microsomal enzyme, especially CYP2C9. Using a Waters Nova-Pak C 18 column (150 × 3.9 mm, 4 μm) and a mobile phase of acetonitrile: 10 mM KH2PO4 (60: 40, V/V (volume by volume)) pH 3.5, the analysis was performed at 210 nm with a flow rate of 1.5 mL/min. In silico docking via molecular dynamics simulation revealed that NAT-CYP2C9 binding affinity may be reduced after PIO attachment, presumably due to the binding site overlapping of the two drugs. Thus, it has been proposed that NAT and PIO may be an efficient synergistic fixed dose combination against diabetes mellitus, and the above method can foster a simple but highly sensitive bioanalytical estimation for routine analysis. © 2019 The Author(s). Published by Oxford University Press. All rights reserved.

Journal of Chromatographic Science

Simultaneous Pharmacokinetics Estimation of Nateglinide and Pioglitazone by RP-HPLC: Computational Study to Unlock the Synergism

The influence of selenium dioxide on bioglass in (45.0-x) SiO2 24.5Na2O 24.5CaO 6.0P2O5 xSeO2 (x = 0.0, 0.5, 1.0, 1.5, and 2.0 wt%) system was investigated by preparing the glass through conventional melting and annealing method. The glass transition temperature (Tg), crystallization temperature (Tc), and density of prepared glasses were measured by differential thermal analysis and Archimedes’ principle respectively. The structural and microstructure analyses of glasses were characterized by Raman spectroscopy, Fourier transformed infrared (FTIR) spectroscopy, and scanning electron microscopy (SEM) with energy dispersive X-ray analysis (EDX). The formation of hydroxy apatite carbonate (HCA) layer for glasses was investigated by Raman spectroscopy, FTIR, SEM with EDS, pH measurement, ion concentrations analysis, and (%) weight loss after immersion in simulated body fluid (SBF) for 10 h to 14 days at 37.5°C. Experimental results showed that SeO2 substitution for SiO2 in the glass had increased glass density and molar volume whereas network connectivity was decreased. The addition of selenium oxide reduced the glass transition temperature and also crystallization temperature. The FTIR study of glass confirmed the P–O bonding after immersion for 14 days in SBF, which was also identified in the Raman spectroscopy. SEM of the 14 days immersed sample showed the formation of cauliflower like morphology of HA particles on the glass. pH and ion concentrations analysis also confirmed the formation of HCA layer after 14 days of immersion in SBF. © 2020, Australian Ceramic Society.

Journal of the Australian Ceramic Society

Influence of selenium dioxide (SeO2) on properties of bioglass in SiO2-Na2O-CaO-P2O5 system

The present article reports on the synthesis of mesoporous alumina and its modification through β -cyclodextrin (BCD) incorporation for loading and release studies of amoxicillin. The drug loading in the mesoporous matrices was found to be activated upon providing molecular assistance by amino acids, L-methionine, L-proline and L-phenylalanine. The effect of molecular assistance has been attributed to intermolecular interactions between the drug and the individual amino acids which have been further confirmed by different spectroscopic studies. The drug-loaded material with BCD modification was found to exhibit a sustained release mechanism in physiological pH and is suggested as a proposed material for hip joint prosthesis. © 2020, Indian Academy of Sciences.