Department of Chemistry

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Flexibility in curriculum, in all its academic programs, encompassing elements of teaching, research, creativity, innovation and entrepreneurship is the most unique feature of IIT Jodhpur. The Department of Science and Technology (DST), under the National Mission on Cyber Physical Systems, has identified IIT Jodhpur as a Technology &amp; Innovation Hub in the area of Augmented Reality and Virtual Reality. The institute has also been nominated as the coordinator for the Jodhpur City and Knowledge Cluster by the Office of Principal Scientific Adviser, Government of India.

The sprawling 852-acre IIT Jodhpur campus is a majestic tribute to the deep-rooted diverse cultural heritage of the region. The campus is an architectural masterpiece, which is slated to become an international exemplar of sustainability with net-zero energy, and advanced water and waste management strategies.&rdquo;

IIT Jodhpur

A convergent, robust one-pot three-component approach for the synthesis of dihydrofuro[3,2-c]coumarins (DHFCs) was developed via the reaction of aryl/hetryl aldehydes, substituted phenacyl bromides and 4-hydroxycoumarin using N,N-diisopropyl ethyl ammonium acetate (DIPEAc) as the promoting medium. By virtue of its operational simplicity, efficiency, and wide substrate scope, the herein documented methodology constitutes a very attractive protocol addressing access to diversely substituted fused coumarin derivatives in a cost- and time-effective manner. Moreover, in silico pharmacophore modelling divulges the selective binding of the synthesized DHFC derivatives at the highly conserved active site catalytic cleft of Trichomonas vaginalis purine nucleoside phosphorylase (TvPNP), the indispensable enzyme of the protozoan purine salvage pathway and the potent anti-trichomoniasis drug target. The strong ligand binding is corroborated by excellent free energy of binding (ΔGbinding) profiles and further confirmed by all-atomistic molecular dynamics simulation analysis and deep learning based binding affinity (pKd) predictions. The docked conformations of DHFC derivatives at the active site catalytic cleft of TvPNP are structurally reminiscent of previously reported co-crystallized conformation of FormycinA (PDB ID: <a href="http://xlink.rsc.org/?pdb=1Z36">1Z36</a>), albeit the DHFC derivatives demonstrated stronger binding propensities. Detailed quantitative structure–function analysis, presented herein, may elucidate the potential role of the synthesized DHFC derivatives as future anti-trichomoniasis therapeutic leads.

World University root node

Department of Bioscience & Bioengineering

New Journal of Chemistry

Convenient multicomponent synthesis of furo[3,2-c]coumarins in the promoting medium DIPEAc and assessment of their therapeutic potential through in silico pharmacophore based target screening

Chemical Physics Letter

<a href="https://www.sciencedirect.com/science/article/pii/S0009261422002809">Structural changes of interfacial water upon fluid-ripple-gel phase transitions of bilayers</a>

Journal of Molecular Structure

Diorganostannoxanes Stabilized by Intramolecular N→ Sn Coordination Approach: Synthesis, Structure, TD-DFT and Hirshfeld Surface Analysis

Department of Metallurgical & Materials Engineering

Nano Convergence

2D materials: increscent quantum flatland with immense potential for applications

A Non-Football Cage Type Dodecanuclear Organostannoxane: Synthesis, Structure and NDR Behaviour

Organic \& Biomolecular Chemistry

Stereoselective synthesis of tri-substituted tetrahydrothiophenes and their in silico binding against mycobacterial protein tyrosine phosphatase B

Macrophages are white blood cells with diverse functions contributing to a healthy immune response as well as the pathogenesis of cancer, osteoarthritis, atherosclerosis, and obesity. Due to their pleiotropic and dynamic nature, tools for imaging and tracking these cells at scales spanning the whole body down to microns could help to understand their role in disease states. Here we report fluorescent and radioisotopic quantum dots (QDs) for multimodal imaging of macrophage cells in vivo, ex vivo, and in situ. Macrophage specificity is imparted by click-conjugation to dextran, a biocompatible polysaccharide that natively targets these cell types. The emission spectral band of the crystalline semiconductor core was tuned to the near-infrared for optical imaging deep in tissue, and probes were covalently conjugated to radioactive iodine for nuclear imaging. The performance of these probes was compared with all-organic dextran probe analogues in terms of their capacity to target macrophages in visceral adipose tissue using in vivo positron emission tomography/computed tomography (PET/CT) imaging, in vivo fluorescence imaging, ex vivo fluorescence, post-mortem isotopic analyses, and optical microscopy. All probe classes exhibited equivalent physicochemical characteristics in aqueous solution and similar in vivo targeting specificity. However, dextran-mimetic QDs provided enhanced signal-to-noise ratio for improved optical quantification, long-term photostability, and resistance to chemical fixation. In addition, the vascular circulation time for the QD-based probes was extended 9-fold compared with dextran, likely due to differences in conformational flexibility. The enhanced photophysical and photochemical properties of dextran-mimetic QDs may accelerate applications in macrophage targeting, tracking, and imaging across broad resolution scales, particularly advancing capabilities in single-cell and single-molecule imaging and quantification. © 2022 American Chemical Society

ACS Nano

Dextran-Mimetic Quantum Dots for Multimodal Macrophage Imaging In Vivo, Ex Vivo, and In Situ

ACS omega

Designing a Redox Noninnocent Phenalenyl-Based Copper (II) Complex: An Autotandem Catalyst for the Selective Oxidation of Polycyclic Aromatic Hydrocarbons (PAHs)

Quantum dots (QDs) are a class of semiconductor nanocrystal used broadly as fluorescent emitters for analytical studies in the life sciences. These nanomaterials are particularly valuable for single-particle imaging and tracking applications in cells and tissues. An ongoing technological goal is to reduce the hydrodynamic size of QDs to enhance access to sterically hindered biological targets. Multidentate polymer coatings are a focus of these efforts and have resulted in compact and stable QDs with hydrodynamic diameters near 10 nm. New developments are needed to reach smaller sizes to further enhance transport through pores in cells and tissues. Here, we describe how structural characteristics of linear multidentate copolymers determine hydrodynamic size, colloidal stability, and biomolecular interactions of coated QDs. We tune copolymer composition, degree of polymerization, and hydrophilic group length, and coat polymers on CdSe and (core)shell (HgCdSe)CdZnS QDs. We find that a broad range of polymer structures and compositions yield stable colloidal dispersions; however, hydrodynamic size minimization and nonspecific binding resistance can only be simultaneously achieved within a narrow range of properties, requiring short polymers, balanced compositions, and small nanocrystals. In quantitative single-molecule imaging assays in synapses of live neurons, size reduction progressively increases labeling specificity of neurotransmitter receptors. Our findings provide a design roadmap to next-generation QDs with sizes approaching fluorescent protein labels that are the standard of many live-cell biomolecular studies. © 2022 American Chemical Society.

Chemistry of Materials

Structural Design of Multidentate Copolymers as Compact Quantum Dot Coatings for Live-Cell Single-Particle Imaging

Recently, there has been substantial interest in the fluorination of nanomaterials-based thin films used in various optoelectronic devices for optimum charge transport across semiconducting layers. The discovery of electrophilic fluorinating agents such as Selectfluor (R) (F-TEDA) has led to the development of novel methods for fluorination of metal oxides such as tin oxide (SnO2) in this work. Herein, we elucidate the fluorination of SnO2 thin films using X-ray photoelectron spectroscopy (XPS) depth profiling. The interaction of the F-TEDA molecule with the SnO2 surface occurs via N-F bonds. Fluorine is found to occupy interstices and substitutional sites in the SnO2 lattice. The interstitial fluorine (1.21 at\%) decays off by a depth of 61 nm in the SnO2 film. The substitutional fluorine (1.28 at\%) in SnO2 results in remarkable changes in its electronic structure due to the lowering of oxygen defects by similar to 80\%. The electrical properties of the F-SnO2 film is examined by impedance spectroscopy analysis. F-SnO2 exhibits an increase in electrical conductivity by similar to 1-2 orders of magnitude and an increase in electron density by similar to 65\%, making it suitable as a charge transport layer in photoelectrochemical cells (PECs). The PEC in aqueous medium at neutral pH with F-SnO2 as the charge transport layer shows similar to 81\% increase in the photocurrent density (at 1.6 V versus RHE) and decrease in charge transfer resistance by similar to 36\%. Thus, the efficient transport of photogenerated charge carriers is observed in PECs with minimal recombination losses for the fluorinated SnO2 films. This study helps in understanding the role of defect passivation via single-step fluorination of metal-oxide for charge transport layers which can be extended to perovskite solar cells in the future.

JOURNAL OF MATERIALS CHEMISTRY A

Chemical insights into electrophilic fluorination of SnO2 for photoelectrochemical applications