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Papers by Sona Warrier
Journal of Luminescence, 2018
A potential fluorescent probe, N'-acetyl-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy] acetohydrazide (... more A potential fluorescent probe, N'-acetyl-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy] acetohydrazide (HMC1) was designed on the basis of photoinduced electron transfer (PET) and synthesized using cheap starting materials. HMC1 was found to be highly efficient as a Cu 2+ ion quencher with a detection limit of 0.64 μM (~ 40 ppb). The binding mode of HMC1 towards Cu 2+ was evaluated by 1 H-NMR, LC-MS and FT-IR techniques. In addition, cellular imaging studies further exhibited that HMC1 could be used an intracellular turn-off fluorescent chemosensor for Cu 2+ in living cells.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018
Highly selective on-off fluorescence recognition of Fe 3+ based on a coumarin derivative and its ... more Highly selective on-off fluorescence recognition of Fe 3+ based on a coumarin derivative and its application in live-cell imaging
Crystallizing Ideas – The Role of Chemistry, 2016
Inverse virtual screening is a useful tool for drug repositioning or repurposing. The utility of ... more Inverse virtual screening is a useful tool for drug repositioning or repurposing. The utility of this tool lies in the identification of potential targets for small-molecule ligands. With reference to drug repositioning , approved/existing small-molecule drugs can be processed by inverse virtual screening for the discovery of potential new molecular targets for such drugs. Both the ligand- and structure-based approaches can be used for the in silico screening. PharmMapper is a web-based tool for ligand-based inverse screening that employs pharmacophore mapping approach and identifies potential target candidates for small molecules. The present study demonstrates the usefulness of this approach for computational repositioning of approved/existing drugs. Here, query molecules belonging to protein kinase inhibitors, monoamine transporter inhibitors and G protein-coupled receptor antagonists were used. The results revealed potential novel molecular targets for the query molecules. Detailed literature search involving the query molecule-novel target pair led to interesting findings. The book chapter summarizes the interesting outcomes of the ligand-based inverse virtual screening.
RSC Adv., 2016
Computational drug repositioning has complemented and guided the experimental drug repositioning ... more Computational drug repositioning has complemented and guided the experimental drug repositioning assignments in the recent past.
Pharmaceutical Patent Analyst, 2014
Future Medicinal Chemistry, 2014
Reverse or inverse docking is proving to be a powerful tool for drug repositioning and drug rescu... more Reverse or inverse docking is proving to be a powerful tool for drug repositioning and drug rescue. It involves docking a small-molecule drug/ligand in the potential binding cavities of a set of clinically relevant macromolecular targets. Detailed analyses of the binding characteristics lead to ranking of the targets according to the tightness of binding. This process can potentially identify novel molecular targets for the drug/ligand which may be relevant for its mechanism of action and/or side effect profile. Another potential application of reverse docking is during the lead discovery and optimization stages of the drug-discovery cycle. This review summarizes the state-of-the-art and future prospects of the reverse docking with particular emphasis on computational molecular design.
Journal of Computational Science, 2015
ABSTRACT
Journal of Luminescence, 2018
A potential fluorescent probe, N'-acetyl-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy] acetohydrazide (... more A potential fluorescent probe, N'-acetyl-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy] acetohydrazide (HMC1) was designed on the basis of photoinduced electron transfer (PET) and synthesized using cheap starting materials. HMC1 was found to be highly efficient as a Cu 2+ ion quencher with a detection limit of 0.64 μM (~ 40 ppb). The binding mode of HMC1 towards Cu 2+ was evaluated by 1 H-NMR, LC-MS and FT-IR techniques. In addition, cellular imaging studies further exhibited that HMC1 could be used an intracellular turn-off fluorescent chemosensor for Cu 2+ in living cells.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018
Highly selective on-off fluorescence recognition of Fe 3+ based on a coumarin derivative and its ... more Highly selective on-off fluorescence recognition of Fe 3+ based on a coumarin derivative and its application in live-cell imaging
Crystallizing Ideas – The Role of Chemistry, 2016
Inverse virtual screening is a useful tool for drug repositioning or repurposing. The utility of ... more Inverse virtual screening is a useful tool for drug repositioning or repurposing. The utility of this tool lies in the identification of potential targets for small-molecule ligands. With reference to drug repositioning , approved/existing small-molecule drugs can be processed by inverse virtual screening for the discovery of potential new molecular targets for such drugs. Both the ligand- and structure-based approaches can be used for the in silico screening. PharmMapper is a web-based tool for ligand-based inverse screening that employs pharmacophore mapping approach and identifies potential target candidates for small molecules. The present study demonstrates the usefulness of this approach for computational repositioning of approved/existing drugs. Here, query molecules belonging to protein kinase inhibitors, monoamine transporter inhibitors and G protein-coupled receptor antagonists were used. The results revealed potential novel molecular targets for the query molecules. Detailed literature search involving the query molecule-novel target pair led to interesting findings. The book chapter summarizes the interesting outcomes of the ligand-based inverse virtual screening.
RSC Adv., 2016
Computational drug repositioning has complemented and guided the experimental drug repositioning ... more Computational drug repositioning has complemented and guided the experimental drug repositioning assignments in the recent past.
Pharmaceutical Patent Analyst, 2014
Future Medicinal Chemistry, 2014
Reverse or inverse docking is proving to be a powerful tool for drug repositioning and drug rescu... more Reverse or inverse docking is proving to be a powerful tool for drug repositioning and drug rescue. It involves docking a small-molecule drug/ligand in the potential binding cavities of a set of clinically relevant macromolecular targets. Detailed analyses of the binding characteristics lead to ranking of the targets according to the tightness of binding. This process can potentially identify novel molecular targets for the drug/ligand which may be relevant for its mechanism of action and/or side effect profile. Another potential application of reverse docking is during the lead discovery and optimization stages of the drug-discovery cycle. This review summarizes the state-of-the-art and future prospects of the reverse docking with particular emphasis on computational molecular design.
Journal of Computational Science, 2015
ABSTRACT