A5064446346- Catalytic C–H Functionalization Methods
- Computational Drug Discovery Methods
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- vaccines and immunoinformatics approaches
- SARS-CoV-2 and COVID-19 Research
- Advanced biosensing and bioanalysis techniques
- Asymmetric Hydrogenation and Catalysis
- Chemical Reactions and Isotopes
- DNA and Nucleic Acid Chemistry
- Catalytic Cross-Coupling Reactions
- RNA Interference and Gene Delivery
- Lipid metabolism and biosynthesis
- Synthesis and biological activity
- Synthesis and Characterization of Pyrroles
- Adipose Tissue and Metabolism
- Molecular Sensors and Ion Detection
- Synthesis and Catalytic Reactions
- Phagocytosis and Immune Regulation
- Oxidative Organic Chemistry Reactions
- Cell Image Analysis Techniques
- RNA and protein synthesis mechanisms
- Chemical and Physical Properties in Aqueous Solutions
- Sulfur-Based Synthesis Techniques
- Nanoparticles: synthesis and applications
Harvard University
2020-2025
Dana-Farber Cancer Institute
2020-2025
Jadavpur University
2020-2025
University of Graz
2016-2022
Indian Institute of Technology Madras
2018
Lupin Pharmaceuticals (India)
2010-2011
We introduce a quantum–classical generative model for small-molecule design, specifically targeting KRAS inhibitors cancer therapy. apply the method to select and synthesize 15 proposed molecules that could notably engage with therapy, two holding promise future development as inhibitors. This work showcases potential of quantum computing generate experimentally validated hits compare favorably against classical models. A hybrid combines approaches compounds protein.
The unparalleled global effort to combat the continuing severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic over last year has resulted in promising prophylactic measures. However, a need still exists for cheap, effective therapeutics, and targeting multiple points viral life cycle could help tackle current, as well future, coronaviruses. Here, we leverage our recently developed, ultra-large-scale silico screening platform, VirtualFlow, search inhibitors that target...
Elaborate control mechanisms of intracellular triacylglycerol (TAG) breakdown are critically involved in the maintenance energy homeostasis. Hypoxia-inducible lipid droplet-associated protein (HILPDA)/hypoxia-inducible gene-2 (Hig-2) has been shown to affect TAG levels, yet, underlying molecular unclear. Here, we show that HILPDA inhibits adipose triglyceride lipase (ATGL), enzyme catalyzing first step hydrolysis. shares structural similarity with G0/G1 switch gene 2 (G0S2), an established...
Abstract SARS-CoV-2 precipitates respiratory distress by infection of airway epithelial cells and is often accompanied acute kidney injury. We report that Kidney Injury Molecule-1/T cell immunoglobulin mucin domain 1 (KIM-1/TIM-1) expressed in lung COVID-19 patients a receptor for SARS-CoV-2. Human mouse express KIM-1 endocytose nanoparticles displaying the spike protein (virosomes). Uptake was inhibited anti-KIM-1 antibodies TW-37, newly discovered inhibitor KIM-1-mediated endocytosis....
The discovery of small molecules with therapeutic potential is a long-standing challenge in chemistry and biology. Researchers have increasingly leveraged novel computational techniques to streamline the drug development process increase hit rates reduce costs associated bringing market. To this end, we introduce quantum-classical generative model that seamlessly integrates power quantum algorithms trained on 16-qubit IBM computer established reliability classical methods for designing...
An earth-abundant Co(II) salt-catalyzed mild and affordable synthetic route has been developed for the synthesis of industrially relevant 1,4-dicarbonyl compounds (or γ-diketones) via oxidative coupling between aryl alkenes ketones (both cyclic acyclic) using TBHP DBU as oxidant base, respectively. 1,4-Dicarbonyl are known to be synthesized expensive metal catalysts, dual or low-cost complexes combined with an additive ligand template, which further needs synthesized. Herein, we report...
The acceptorless dehydrogenative coupling (ADC) between alcohols and amines to produce imines has been achieved mostly by employing precious-metal-based complexes or of earth-abundant metal ions with sensitive complicated ligand systems as catalysts under harsh reaction conditions. Methodologies using readily available salts without the requirement ligand, oxidant, any external additives are not explored. We report an unprecedented microwave-assisted CoCl2-catalyzed benzyl alcohol amine for...
Photo-induced copper salt-mediated cascade C–C and C–N/O bond formations for the synthesis of isocoumarin isoquinolinone derivatives at room temperature.
Monoglyceride lipases (MGLs) are a group of α/β-hydrolases that catalyze the hydrolysis monoglycerides (MGs) into free fatty acids and glycerol. This reaction serves different physiological functions, namely in last step phospholipid triglyceride degradation, mammalian endocannabinoid arachidonic acid metabolism, detoxification processes microbes. Previous crystal structures MGLs from humans bacteria revealed conformational plasticity cap region this protein gave insight substrate binding....
Expression of human granulocyte macrophage colony stimulating factor (hGMCSF), a cytokine therapeutic importance, as thioredoxin (TRX) fusion has been investigated in Escherichia coli BL21 (DE3) codon plus cells. The expression this protein was low when cloned under the T7 promoter without any tags. High yield GMCSF achieved (∼88 mg/L fermentation broth) shake flask gene fused to E. TRX gene. purified using single step Ni(2+)-NTA affinity chromatography and column bound tag removed by...
A ruthenium(<sc>ii</sc>) catalyzed remote C-5 alkylation of the quinoline ring of<italic>N</italic>-(quinolin-8-yl)benzamides with alkyl bromides<italic>via</italic>C–H bond activation is described.
The protein encoded by the G0/G1 switch gene 2 (G0S2) is a potent inhibitor of adipose triglyceride lipase (ATGL) and thus an important regulator intracellular lipolysis. Since dysfunction lipolysis associated with metabolic diseases including diabetes obesity, inhibition ATGL considered therapeutic strategy. G0S2 interacts ATGL's patatin-domain to mediate non-competitive inhibition, however atomic details mechanism are incompletely understood. Sequences from higher organisms show highly...
A C2-symmetric internally conjugated 1,3-dialkyne system 5, containing phenolphthalein as a fluorophore and ferrocene redox moiety, has been synthesized via microwave-assisted synthetic procedure. Compound 5 was by Cu-catalyzed Glaser–Hay coupling using microwave reactor in neat condition for the first time. found to be highly selective toward Fe3+, Cu2+, Hg2+ ions multichannels. Interestingly, Fe3+ Cu2+ simply promote oxidation of unit ferrocenium ion without binding receptor, whereas binds...
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), previously known as 2019 novel (2019-nCoV), has spread rapidly across the globe, creating an unparalleled global health burden and spurring a deepening economic crisis. As of July 7th, 2020, almost seven months into outbreak, there are no approved vaccines few treatments available. Developing drugs that target multiple points in viral life cycle could serve strategy to tackle current well future pandemics. Here we leverage power...
Porphyromonas gingivalis, an asaccharolytic Gram-negative oral anaerobe, is a major pathogen associated with adult periodontitis, chronic infective disease that significant percentage of the human population suffers from. It preferentially utilizes dipeptides as its carbon source, suggesting importance dipeptidyl peptidase (DPP) types enzyme for growth. Until now DPP IV, DPP5, 7 and 11 have been extensively investigated. Here, we report characterization III using molecular biology,...
Cherry tag, a red polypeptide of the heme binding part cytochrome is used to attain high levels soluble protein expression in E. coli. A novel heat stability conferring property this tag was observed and studied for constructs two fusions especially Cherry-Granulocyte colony stimulating factor (GCSF) Cherry- Staphylokinase (SAK). Heat incubation these fusion proteins at 70°C 20 minutes culminated specific denaturation precipitation coli excluding proteins. Both treated were found be...
Abstract Nanoparticles have been recognized as promising tools for targeted drug-delivery and protein therapeutics. However, the mechanisms of protein-nanoparticle interaction dynamics underlying binding process are poorly understood. Here, we present a general methodology characterization on molecular level. To this end combined biophysical techniques including nuclear magnetic resonance (NMR), circular dichroism (CD), energy transfer (RET) surface plasmon (SPR). Particularly, analyzed CaF...
A stable Cu( ii ) complex is found to catalyse the oxidative cross-dehydrogenative coupling of acids and alkenes give allyl esters.
Different interactions towards Cu 2+ and Hg ions are obtained by two different groups of the same molecule, following HSAB principle.
Acyl hydrazones are a class of synthetically important organic compounds that recurrently in high demand for synthesis and use various fields chemistry biology. We report the first Co(II) catalyzed one-component one-pot sustainable acyl only from hydrazides under mild reaction conditions. Traditional contemporary methodologies two components (usually aldehydes/ketones/alcohols/styrene) as coupling partners. Our protocol, on other hand, involves situ generation aldehyde intermediate (detected...
We report the Cu(II) catalyzed synthesis of β-disubstituted ketones from styrene via oxo-alkylation with unactivated cycloalkanes as alkylating agent in presence tert-butylhydroperoxide (TBHP) and 1-methylimidazole oxidant base respectively. are known to be synthesized by using either expensive Ru/Ir complexes, or low-cost metal complexes (e. g., Fe, Mn) activated species like aldehyde, acid, alcohol, phthalimide derivatives agent, however, use directly remains challenging. A wide range...