Capturing a Pentacyclic Fragment‐Based Library Derived from Perophoramidine: Their Design, Synthesis and Evaluation as Anticancer Compounds by DNA Double‐Strand Breaks (DSB) and PARP‐1 Inhibition
Guha, Souvik, Yussif El‐Deeb, Ibrahim, Yadav, Shalini, Das, Ranajit, Dutta Dubey, Kshatresh, Baruah, Mousumi, Gremaud, Ludovic, Sen, Subhabrata
Published in Chemistry : a European journal (11.11.2022)
Published in Chemistry : a European journal (11.11.2022)
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Structural assessment of OsNIP2;1 highlighted critical residues defining solute specificity and functionality of NIP class aquaporins
Sharma, Yogesh, Thakral, Vandana, Raturi, Gaurav, Dutta Dubey, Kshatresh, Sonah, Humira, Pareek, Ashwani, Sharma, Tilak Raj, Deshmukh, Rupesh
Published in Journal of advanced research (01.04.2024)
Published in Journal of advanced research (01.04.2024)
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MD simulations and QM/MM calculations reveal the key mechanistic elements which are responsible for the efficient C-H amination reaction performed by a bioengineered P450 enzyme
Kalita, Surajit, Shaik, Sason, Dubey, Kshatresh Dutta
Published in Chemical science (Cambridge) (10.11.2021)
Published in Chemical science (Cambridge) (10.11.2021)
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Journal Article
Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations
Dutta Dubey, Kshatresh, Stuyver, Thijs, Kalita, Surajit, Shaik, Sason
Published in Journal of the American Chemical Society (03.06.2020)
Published in Journal of the American Chemical Society (03.06.2020)
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Journal Article
Computationally guided bioengineering of the active site, substrate access pathway, and water channels of thermostable cytochrome P450, CYP175A1, for catalyzing the alkane hydroxylation reaction
Taher, Mohd, Dubey, Kshatresh Dutta, Mazumdar, Shyamalava
Published in Chemical science (Cambridge) (13.12.2023)
Published in Chemical science (Cambridge) (13.12.2023)
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Journal Article
On the engineering of reductase-based-monooxygenase activity in CYP450 peroxygenases
Yadav, Shalini, Shaik, Sason, Dubey, Kshatresh Dutta
Published in Chemical science (Cambridge) (03.04.2024)
Published in Chemical science (Cambridge) (03.04.2024)
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Journal Article
Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation
Dubey, Kshatresh Dutta, Wang, Binju, Shaik, Sason
Published in Journal of the American Chemical Society (27.01.2016)
Published in Journal of the American Chemical Society (27.01.2016)
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Journal Article
Simulations reveal the key role of Arg15 in the promiscuous activity in the HisA enzyme
Dubey, Kshatresh Dutta, Singh, Warispreet
Published in Organic & biomolecular chemistry (15.12.2021)
Published in Organic & biomolecular chemistry (15.12.2021)
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Journal Article
Design and Synthesis of Co-initiators via Base-Catalysed Sequential Conjugate Addition: Application in Photoinduced Radical Polymerisation Reaction
Ahmad, Asrar, Siddiqui, Shakir Ali, Mittal, Garvisha, Sukumar, N., Dubey, Kshatresh Dutta, Kapat, Ajoy
Published in Chemistry : a European journal (13.10.2023)
Published in Chemistry : a European journal (13.10.2023)
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Journal Article
Phytocompounds as versatile drug-leads targeting mProtease in the SARS-CoV-2 virus: insights from a molecular dynamics study
Dwivedi, Manish, Devi, Sreevidya S., Singh, Sukriti, Trivedi, Mala, Hussain, Nadia, Yadav, Shalini, Dubey, Kshatresh Dutta
Published in Journal of biomaterials science. Polymer ed. (01.11.2024)
Published in Journal of biomaterials science. Polymer ed. (01.11.2024)
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Amyloid-like Aggregation Propensities of Metabolites - Homogentisic acid, N-Acetyl aspartic acid and Isovaleric acid
Dave, Raj, Jaiswal, Ankita, Naseer, Anam, Tripathi, Ankita, Patel, Monisha, Verma, Sandeep, Dubey, Kshatresh Dutta, Nazir, Aamir, Gour, Nidhi, Revie, Neeraja
Published in Chembiochem : a European journal of chemical biology (23.09.2024)
Published in Chembiochem : a European journal of chemical biology (23.09.2024)
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