Institution
Indian Institute of Technology Indore
Education•Indore, Madhya Pradesh, India•
About: Indian Institute of Technology Indore is a education organization based out in Indore, Madhya Pradesh, India. It is known for research contribution in the topics: Fading & Support vector machine. The organization has 1606 authors who have published 4803 publications receiving 66500 citations.
Topics: Fading, Support vector machine, Raman spectroscopy, Band gap, Thin film
Papers published on a yearly basis
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TL;DR: In this article, the authors report measurements of the production of D mesons in Pb-Pb collisions at the centre-of-mass energy per nucleon-nucleon pair.
Abstract: We report measurements of the production of prompt D$^{0}$, D$^{+}$, D$^{*+}$ and D$_{s}^{+}$ mesons in Pb–Pb collisions at the centre-of-mass energy per nucleon-nucleon pair $ \sqrt{s_{\mathrm{NN}}}=5.02 $ TeV, in the centrality classes 0–10%, 30–50% and 60–80%. The D-meson production yields are measured at mid-rapidity (|y| 8 GeV/c, while it is larger at lower p$_{T}$. The nuclear modification factors for strange and non-strange D mesons are also compared to theoretical models with different implementations of in-medium energy loss.
62 citations
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TL;DR: A series of donor-acceptor ferrocenyl substituted BODIPYs have been designed and synthesized via palladium catalyzed Suzuki and Sonogashira coupling reactions and single crystal X-ray structures show marvelous supramolecular interactions.
Abstract: A series of donor–acceptor ferrocenyl substituted BODIPYs have been designed and synthesized via palladium catalyzed Suzuki and Sonogashira coupling reactions. The UV-visible absorption results indicate intramolecular charge transfer from the ferrocene to the BODIPY. The fluorescence quantum yield was drastically reduced, where the ferrocenyl group was directly attached to the BODIPY. The single crystal X-ray structures of 1′, 2, 3, and 4 show marvelous supramolecular interactions. The crystal structure of 1′ shows an extensive hydrogen bonded 2D network, 2 shows sheet like structure, 3 shows zigzag packing along the a-axis, whereas 4 shows sheet like structure in which both the surfaces of the sheet are covered with the ferrocenyl group.
62 citations
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TL;DR: The mechanism of binding of two inhibitors, namely α-ketoamide and Z31792168, to SARS-CoV-2 main protease (Mpro or 3CLpro) is elucidated by using all-atom molecular dynamics simulations and free energy calculations and it is observed that α- ketoamide is more potent compared to lopinavir and darunavir.
Abstract: The recent outbreak of novel "coronavirus disease 2019" (COVID-19) has spread rapidly worldwide, causing a global pandemic. In the present work, we have elucidated the mechanism of binding of two inhibitors, namely α-ketoamide and Z31792168, to SARS-CoV-2 main protease (Mpro or 3CLpro) by using all-atom molecular dynamics simulations and free energy calculations. We calculated the total binding free energy (ΔGbind) of both inhibitors and further decomposed ΔGbind into various forces governing the complex formation using the Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) method. Our calculations reveal that α-ketoamide is more potent (ΔGbind= - 9.05 kcal/mol) compared to Z31792168 (ΔGbind= - 3.25 kcal/mol) against COVID-19 3CLpro. The increase in ΔGbind for α-ketoamide relative to Z31792168 arises due to an increase in the favorable electrostatic and van der Waals interactions between the inhibitor and 3CLpro. Further, we have identified important residues controlling the 3CLpro-ligand binding from per-residue based decomposition of the binding free energy. Finally, we have compared ΔGbind of these two inhibitors with the anti-HIV retroviral drugs, such as lopinavir and darunavir. It is observed that α-ketoamide is more potent compared to lopinavir and darunavir. In the case of lopinavir, a decrease in van der Waals interactions is responsible for the lower binding affinity compared to α-ketoamide. On the other hand, in the case of darunavir, a decrease in the favorable intermolecular electrostatic and van der Waals interactions contributes to lower affinity compared to α-ketoamide. Our study might help in designing rational anti-coronaviral drugs targeting the SARS-CoV-2 main protease.Communicated by Ramaswamy H. Sarma.
62 citations
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TL;DR: Design of a novel peptide that could inhibit SARS-CoV-2 spike protein interaction with ACE2, thereby blocking the cellular entry of the virus is designed and suggested that computationally developed inhibitory peptide may be developed as an anti-SARS- covirus disease agent.
Abstract: Coronavirus disease (COVID-19) is an ongoing pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Due to the incessant spread of the disease with substantial morbidity and mortality rates, there is an urgent demand for effective therapeutics and vaccines to control and diminish this pandemic A critical step in the crosstalk between the virus and the host cell is the binding of SARS-CoV-2 spike protein to the angiotensin-converting enzyme 2 (ACE2) receptor present on the surface of the host cells Hence, inhibition of this interaction could be a promising strategy to combat the SARS-CoV-2 infection Docking and Molecular Dynamics (MD) simulation studies revealed that designed peptide maintains their secondary structure and provide a highly specific and stable binding (blocking) to SARS-CoV-2 We have designed a novel peptide that could inhibit SARS-CoV-2 spike protein interaction with ACE2, thereby blocking the cellular entry of the virus Our findings suggest that computationally developed inhibitory peptide may be developed as an anti-SARS-CoV-2 agent for the treatment of SARS-CoV-2 infection We further plan to pursue the peptide in cell-based assays and eventually for clinical trials
62 citations
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TL;DR: In this article, the Suzuki cross-coupling reaction was used to synthesize two novel T-shaped D-A-D type luminophores, tetraphenylethylene (TPE) substituted acenapthene-quinoxaline 1 and TPE substituted phenanthrene quinoxaline 2.
Abstract: Smart mechanofluorochromic materials are of great importance owing to their wide range of applications and have been effectively synthesized by incorporating aggregation-induced emission (AIE) active luminogens. In this contribution, we have synthesized two novel T-shaped D–A–D type luminophores, tetraphenylethylene (TPE) substituted acenapthene-quinoxaline 1 and TPE substituted phenanthrene quinoxaline 2, by the Suzuki cross-coupling reaction. Their solavatochromism, AIE and mechanochromism were evaluated. The D–A–D structured luminophores 1 and 2 show solvent-dependent intramolecular charge transfer (ICT) transitions, which were explored using solvatochromism, and also exhibit strong AIE behaviour. Luminophores 1 and 2 show highly reversible mechanochromism with a good colour contrast, which was further studied using photophysical properties, powder X-ray diffraction and theoretical calculations. The powder XRD study reveals a morphological change from crystalline to amorphous, which is responsible for mechanochromism.
62 citations
Authors
Showing all 1738 results
Name | H-index | Papers | Citations |
---|---|---|---|
Raghunath Sahoo | 106 | 556 | 37588 |
Biswajeet Pradhan | 98 | 735 | 32900 |
A. Kumar | 96 | 505 | 33973 |
Franco Meddi | 84 | 476 | 24084 |
Manish Sharma | 82 | 1407 | 33361 |
Anindya Roy | 59 | 301 | 14306 |
Krishna R. Reddy | 58 | 400 | 11076 |
Sudipan De | 54 | 99 | 10774 |
Sudip Chakraborty | 51 | 343 | 9319 |
Shaikh M. Mobin | 51 | 515 | 11467 |
Ashok Kumar | 50 | 405 | 10001 |
Ankhi Roy | 49 | 259 | 8634 |
Aditya Nath Mishra | 49 | 139 | 7607 |
Ram Bilas Pachori | 48 | 182 | 8140 |
Pragati Sahoo | 47 | 133 | 6535 |