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Author Details

Chakrapani Kalyanaraman
Department of Pharmaceutical Chemistry, University of California san francisco
2002
39
21
Andrej Sali (CM4AI)
PMIDPaper TitleJournal TitlePublished Year
37169961Signal peptide mimicry primes Sec61 for client-selective inhibition.Nat Chem Biol2023
36173843Structure-based discovery of nonopioid analgesics acting through the α<sub>2A</sub>-adrenergic receptor.Science2022
33315406Synthesis and Screening of α-Xylosides in Human Glioblastoma Cells.Mol Pharm2021
33635645Mutagenesis, Hydrogen-Deuterium Exchange, and Molecular Docking Investigations Establish the Dimeric Interface of Human Platelet-Type 12-Lipoxygenase.Biochemistry2021
34500187Kinetic and structural investigations of novel inhibitors of human epithelial 15-lipoxygenase-2.Bioorg Med Chem2021
34507163Docking and mutagenesis studies lead to improved inhibitor development of ML355 for human platelet 12-lipoxygenase.Bioorg Med Chem2021
34029049<i>In Vitro</i> Biosynthetic Pathway Investigations of Neuroprotectin D1 (NPD1) and Protectin DX (PDX) by Human 12-Lipoxygenase, 15-Lipoxygenase-1, and 15-Lipoxygenase-2.Biochemistry2021
3240433415-Lipoxygenase-1 biosynthesis of 7S,14S-diHDHA implicates 15-lipoxygenase-2 in biosynthesis of resolvin D5.J Lipid Res2020
33048542Role of Human 15-Lipoxygenase-2 in the Biosynthesis of the Lipoxin Intermediate, 5S,15S-diHpETE, Implicated with the Altered Positional Specificity of Human 15-Lipoxygenase-1.Biochemistry2020
32324389Biosynthesis of the Maresin Intermediate, 13S,14S-Epoxy-DHA, by Human 15-Lipoxygenase and 12-Lipoxygenase and Its Regulation through Negative Allosteric Modulators.Biochemistry2020
30565457Probing the Electrostatic and Steric Requirements for Substrate Binding in Human Platelet-Type 12-Lipoxygenase.Biochemistry2019
29414793High-throughput screen for inhibitors of protein-protein interactions in a reconstituted heat shock protein 70 (Hsp70) complex.J Biol Chem2018
29953808Exploration of Benzothiazole Rhodacyanines as Allosteric Inhibitors of Protein-Protein Interactions with Heat Shock Protein 70 (Hsp70).J Med Chem2018
30532032Inhibitor binding mode and allosteric regulation of Na<sup>+</sup>-glucose symporters.Nat Commun2018
26751972Structure-Bioactivity Relationship for Benzimidazole Thiophene Inhibitors of Polo-Like Kinase 1 (PLK1), a Potential Drug Target in Schistosoma mansoni.PLoS Negl Trop Dis2016
27647374Human 15-LOX-1 active site mutations alter inhibitor binding and decrease potency.Bioorg Med Chem2016
27601647GluA1 signal peptide determines the spatial assembly of heteromeric AMPA receptors.Proc Natl Acad Sci U S A2016
26899595A potent and selective inhibitor targeting human and murine 12/15-LOX.Bioorg Med Chem2016
24926996Evolution of enzymatic activities in the enolase superfamily: galactarate dehydratase III from Agrobacterium tumefaciens C58.Biochemistry2014
24998033Leveraging structure for enzyme function prediction: methods, opportunities, and challenges.Trends Biochem Sci2014
25111178A high throughput screen identifies potent and selective inhibitors to human epithelial 15-lipoxygenase-2.PLoS One2014
24802635Prediction of substrates for glutathione transferases by covalent docking.J Chem Inf Model2014
23676670Structure-guided discovery of the metabolite carboxy-SAM that modulates tRNA function.Nature2013
24060869A cysteine protease inhibitor rescues mice from a lethal Cryptosporidium parvum infection.Antimicrob Agents Chemother2013
23901785Predicting enzyme-substrate specificity with QM/MM methods: a case study of the stereospecificity of (D)-glucarate dehydratase.Biochemistry2013
22392983Homology models guide discovery of diverse enzyme specificities among dipeptide epimerases in the enolase superfamily.Proc Natl Acad Sci U S A2012
21780805A molecular mechanics approach to modeling protein-ligand interactions: relative binding affinities in congeneric series.J Chem Inf Model2011
20415432Studying enzyme-substrate specificity in silico: a case study of the Escherichia coli glycolysis pathway.Biochemistry2010
19382204Automated site preparation in physics-based rescoring of receptor ligand complexes.Proteins2009
19883118Computation-facilitated assignment of the function in the enolase superfamily: a regiochemically distinct galactarate dehydratase from Oceanobacillus iheyensis .Biochemistry2009
19000819Discovery of a dipeptide epimerase enzymatic function guided by homology modeling and virtual screening.Structure2008
17603539Prediction and assignment of function for a divergent N-succinyl amino acid racemase.Nat Chem Biol2007
17989930An atomistic model of passive membrane permeability: application to a series of FDA approved drugs.J Comput Aided Mol Des2007
16426060Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening.J Chem Inf Model2006
17061890Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: successful in silico prediction of the relative permeabilities of cyclic peptides.J Am Chem Soc2006
17203140Molecular mechanics methods for predicting protein-ligand binding.Phys Chem Chem Phys2006
15697231Virtual screening against highly charged active sites: identifying substrates of alpha-beta barrel enzymes.Biochemistry2005
16170049Virtual ligand screening against Escherichia coli dihydrofolate reductase: improving docking enrichment using physics-based methods.J Biomol Screen2005
12084050Barrier passage and protein dynamics in enzymatically catalyzed reactions.Eur J Biochem2002
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Collaborators

Department of Pharmaceutical Chemistry, University of California san francisco
Co-authored papers 38
Albert Einstein College of Medicine
Co-authored papers 6
University of California san francisco
Co-authored papers 5
University of Illinois at Urbana-Champaign
Co-authored papers 5
Harvard Medical School
Co-authored papers 3
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Co-authored papers 3
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Institute for Neurodegenerative Diseases, University of California San Francisco
Co-authored papers 2
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Co-authored papers 2
Sandler Center for Drug Discovery, University of California San Francisco
Co-authored papers 2
New York University Grossman School of Medicine
Co-authored papers 2
ShanghaiTech University, China iHuman Institute
Co-authored papers 2
Albert Einstein College of Medicine
Co-authored papers 2
Department of Pharmaceutical Chemistry, University of California san francisco
Co-authored papers 2
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Co-authored papers 2
University of California san francisco
Co-authored papers 2
Department of Pharmaceutical Chemistry, University of California San Francisco
Co-authored papers 2
Medical College of Wisconsin
Co-authored papers 2
Albert Einstein College of Medicine
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Eli Lilly and Co.
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University of North Carolina School of Medicine
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