List of works - Robert J. Doerksen

2-N-Methyl modifications and SAR studies of manzamine A

scientific article published on 5 June 2008

A novel natural phenyl alkene with cytotoxic activity

scientific article (publication date: 17 July 2013)

Activation of the γ-Aminobutyric Acid Type B (GABA(B)) Receptor by Agonists and Positive Allosteric Modulators.

scientific article published on 09 April 2015

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones.

scientific article published on 7 April 2018

Antileishmanial Carbasugars from Geosmithia langdonii

article

Antimalarial naphthoquinones. Synthesis via click chemistry, in vitro activity, docking to PfDHODH and SAR of lapachol-based compounds

scientific article

Asphodosides A-E, anti-MRSA metabolites from Asphodelus microcarpus ⬇️

scientific article published on 14 July 2014

Assignment of the absolute configuration of hepatoprotective highly oxygenated triterpenoids using X-ray, ECD, NMR J-based configurational analysis and HSQC overlay experiments

scientific article

Biochemical and structural consequences of a glycine deletion in the alpha-8 helix of protoporphyrinogen oxidase

scientific article published on 23 April 2010

Biomimetic facially amphiphilic antibacterial oligomers with conformationally stiff backbones.

scientific article published in April 2006

Clotrimazole-cyclodextrin based approach for the management and treatment of Candidiasis - A formulation and chemistry-based evaluation

scientific article published on 29 April 2015

Combined rule extraction and feature elimination in supervised classification.

scientific article published in September 2012

Computational Study on the Conformations of Gambogic Acid

scientific article published in August 2011

Computational Study on the Effect of Exocyclic Substituents on the Ionization Potential of Primaquine: Insights into the Design of Primaquine-Based Antimalarial Drugs with Less Methemoglobin Generation

scientific article

Computationally Assisted Assignment of the Kadsuraols, a Class of Chemopreventive Agents for the Control of Liver Cancer

scientific article published on 07 September 2018

Computationally Assisted Discovery and Assignment of a Highly Strained and PANC-1 Selective Alkaloid from Alaska's Deep Ocean

scientific article published on 05 March 2019

Data in support of optimized production of angiotensin-I converting enzyme inhibitory peptides derived from proteolytic hydrolysate of bitter melon seed proteins

scientific article

De novo design of biomimetic antimicrobial polymers

scientific article

Discovery of thienoquinolone derivatives as selective and ATP non-competitive CDK5/p25 inhibitors by structure-based virtual screening

scientific article

Drug activity prediction using multiple-instance learning via joint instance and feature selection

scientific article

Hepatoprotective Dibenzocyclooctadiene and Tetrahydrobenzocyclooctabenzofuranone Lignans from Kadsura longipedunculata.

scientific article published on 29 March 2018

Hepatoprotective Tetrahydrobenzocyclooctabenzofuranone Lignans from Kadsura longipedunculata

scientific article published on 26 September 2019

Hydroxylated derivatives of NPC1161: theoretical insights into their potential toxicity and the feasibility and regioselectivity of their formation

scientific article

Hypervalent Iodine Mediated Oxidative Cyclization of Acrylamide N-Carbamates to 5,5-Disubstituted Oxazolidine-2,4-diones

scientific article published on 11 May 2020

In silico investigation of lavandulyl flavonoids for the development of potent fatty acid synthase-inhibitory prototypes.

scientific article published on 13 August 2016

Interactions of endocannabinoid virodhamine and related analogs with human monoamine oxidase-A and -B

scientific article published on 26 June 2018

Isolation and characterization of new secondary metabolites from Asphodelus microcarpus.

scientific article published on 11 February 2014

Latrunculin with a highly oxidized thiazolidinone ring: structure assignment and actin docking.

scientific article published on 12 October 2007

Leveraging domain information to restructure biological prediction.

scientific article

Methemoglobin generation by 8-aminoquinolines: effect of substitution at 5-position of primaquine

scientific article

Methemoglobinemia Hemotoxicity of Some Antimalarial 8-Aminoquinoline Analogues and Their Hydroxylated Derivatives: Density Functional Theory Computation of Ionization Potentials

scientific article published on 25 May 2016

Methemoglobinemia caused by 8-aminoquinoline drugs: DFT calculations suggest an analogy to H4B's role in nitric oxide synthase.

scientific article

Natural prenylated resveratrol analogs arachidin-1 and -3 demonstrate improved glucuronidation profiles and have affinity for cannabinoid receptors

scientific article published on 4 October 2011

Negative allosteric modulators of cannabinoid receptor 2: protein modeling, binding site identification and molecular dynamics simulations in the presence of an orthosteric agonist

scientific article published on 05 February 2019

Nitroreductase-triggered activation of a novel caged fluorescent probe obtained from methylene blue

scientific article

Nontoxic membrane-active antimicrobial arylamide oligomers.

scientific article

Pharmacophore Modeling, Ensemble Docking, Virtual Screening, and Biological Evaluation on Glycogen Synthase Kinase-3β.

scientific article published on 2 September 2014

Probing the physicochemical and structural requirements for glycogen synthase kinase-3alpha inhibition: 2D-QSAR for 3-anilino-4-phenylmaleimides

scientific article published on 28 September 2006

Protein Kinase−Inhibitor Database: Structural Variability of and Inhibitor Interactions with the Protein Kinase P-Loop ⬇️

scientific article published on September 3, 2010

Quantitative Structure-Activity Relationship Analysis and a Combined Ligand-Based/Structure-Based Virtual Screening Study for Glycogen Synthase Kinase-3.

scientific article published on 2 September 2014

Quantitative structure-activity relationships of imidazole-containing farnesyltransferase inhibitors using different chemometric methods.

scientific article published in May 2013

Salvindolin elicits opioid system-mediated antinociceptive and antidepressant-like activities

scientific article published on 13 June 2019

Screening and profiling stilbene-type natural products with angiotensin-converting enzyme inhibitory activity from Ampelopsis brevipedunculata var. hancei (Planch.) Rehder

scientific article published on 7 February 2015

Screening, discovery, and characterization of angiotensin-I converting enzyme inhibitory peptides derived from proteolytic hydrolysate of bitter melon seed proteins

scientific article

Selective Inhibition of Human Monoamine Oxidase B by Acacetin 7-Methyl Ether Isolated from (Damiana)

scientific article published on 23 February 2019

Selective Interactions of O-Methylated Flavonoid Natural Products with Human Monoamine Oxidase-A and -B

scientific article published on 17 November 2020

Selective cannabinoid 2 receptor stimulation reduces tubular epithelial cell damage following renal ischemia-reperfusion injury

scientific article published on 29 November 2017

Semisynthetic latrunculin B analogs: studies of actin docking support a proposed mechanism for latrunculin bioactivity.

scientific article published on 16 September 2009

Significance of endangered and threatened plant natural products in the control of human disease

scientific article

Stereoelectronic properties of spiroquinazolinones in differential PDE7 inhibitory activity.

scientific article published in September 2008

Structure-Based Identification of Potent Natural Product Chemotypes as Cannabinoid Receptor 1 Inverse Agonists

article

Structure-activity relationship and comparative docking studies for cycloguanil analogs as PfDHFR-TS inhibitors.

scientific article published on July 2009

Structure-activity relationship and mechanism of action studies of manzamine analogues for the control of neuroinflammation and cerebral infections.

scientific article

Synthesis of urea oligomers and their antibacterial activity.

scientific article

Template-based protein modeling: recent methodological advances.

scientific article

Three-dimensional quantitative structure-farnesyltransferase inhibition analysis for some diaminobenzophenones.

scientific article published in December 2009

Topological polar surface area: a useful descriptor in 2D-QSAR.

scientific article published on January 2009

Validated determination of NRG1 Ig-like domain structure by mass spectrometry coupled with computational modeling

scientific article published on 12 May 2022

List of works by Robert J. Doerksen

2-N-Methyl modifications and SAR studies of manzamine A

A novel natural phenyl alkene with cytotoxic activity

Activation of the γ-Aminobutyric Acid Type B (GABA(B)) Receptor by Agonists and Positive Allosteric Modulators.

Advances in methods and algorithms in a modern quantum chemistry program package.

Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones.

Antileishmanial Carbasugars from Geosmithia langdonii

Antimalarial naphthoquinones. Synthesis via click chemistry, in vitro activity, docking to PfDHODH and SAR of lapachol-based compounds

Asphodosides A-E, anti-MRSA metabolites from Asphodelus microcarpus ⬇️

Assignment of the absolute configuration of hepatoprotective highly oxygenated triterpenoids using X-ray, ECD, NMR J-based configurational analysis and HSQC overlay experiments

Biochemical and structural consequences of a glycine deletion in the alpha-8 helix of protoporphyrinogen oxidase

Biomimetic facially amphiphilic antibacterial oligomers with conformationally stiff backbones.

Clotrimazole-cyclodextrin based approach for the management and treatment of Candidiasis - A formulation and chemistry-based evaluation

Combined rule extraction and feature elimination in supervised classification.

Computational Study on the Conformations of Gambogic Acid

Computational Study on the Effect of Exocyclic Substituents on the Ionization Potential of Primaquine: Insights into the Design of Primaquine-Based Antimalarial Drugs with Less Methemoglobin Generation

Computationally Assisted Assignment of the Kadsuraols, a Class of Chemopreventive Agents for the Control of Liver Cancer

Computationally Assisted Discovery and Assignment of a Highly Strained and PANC-1 Selective Alkaloid from Alaska's Deep Ocean

Data in support of optimized production of angiotensin-I converting enzyme inhibitory peptides derived from proteolytic hydrolysate of bitter melon seed proteins

De novo design of biomimetic antimicrobial polymers

Discovery of thienoquinolone derivatives as selective and ATP non-competitive CDK5/p25 inhibitors by structure-based virtual screening

Drug activity prediction using multiple-instance learning via joint instance and feature selection

Hepatoprotective Dibenzocyclooctadiene and Tetrahydrobenzocyclooctabenzofuranone Lignans from Kadsura longipedunculata.

Hepatoprotective Tetrahydrobenzocyclooctabenzofuranone Lignans from Kadsura longipedunculata

Hydroxylated derivatives of NPC1161: theoretical insights into their potential toxicity and the feasibility and regioselectivity of their formation

Hypervalent Iodine Mediated Oxidative Cyclization of Acrylamide N-Carbamates to 5,5-Disubstituted Oxazolidine-2,4-diones

In silico investigation of lavandulyl flavonoids for the development of potent fatty acid synthase-inhibitory prototypes.

Interactions of endocannabinoid virodhamine and related analogs with human monoamine oxidase-A and -B

Isolation and characterization of new secondary metabolites from Asphodelus microcarpus.

Latrunculin with a highly oxidized thiazolidinone ring: structure assignment and actin docking.

Leveraging domain information to restructure biological prediction.

Methemoglobin generation by 8-aminoquinolines: effect of substitution at 5-position of primaquine

Methemoglobinemia Hemotoxicity of Some Antimalarial 8-Aminoquinoline Analogues and Their Hydroxylated Derivatives: Density Functional Theory Computation of Ionization Potentials

Methemoglobinemia caused by 8-aminoquinoline drugs: DFT calculations suggest an analogy to H4B's role in nitric oxide synthase.

Natural prenylated resveratrol analogs arachidin-1 and -3 demonstrate improved glucuronidation profiles and have affinity for cannabinoid receptors

Negative allosteric modulators of cannabinoid receptor 2: protein modeling, binding site identification and molecular dynamics simulations in the presence of an orthosteric agonist

Nitroreductase-triggered activation of a novel caged fluorescent probe obtained from methylene blue

Nontoxic membrane-active antimicrobial arylamide oligomers.

Pharmacophore Modeling, Ensemble Docking, Virtual Screening, and Biological Evaluation on Glycogen Synthase Kinase-3β.

Probing the physicochemical and structural requirements for glycogen synthase kinase-3alpha inhibition: 2D-QSAR for 3-anilino-4-phenylmaleimides

Protein Kinase−Inhibitor Database: Structural Variability of and Inhibitor Interactions with the Protein Kinase P-Loop ⬇️

Quantitative Structure-Activity Relationship Analysis and a Combined Ligand-Based/Structure-Based Virtual Screening Study for Glycogen Synthase Kinase-3.

Quantitative structure-activity relationships of imidazole-containing farnesyltransferase inhibitors using different chemometric methods.

Salvindolin elicits opioid system-mediated antinociceptive and antidepressant-like activities

Screening and profiling stilbene-type natural products with angiotensin-converting enzyme inhibitory activity from Ampelopsis brevipedunculata var. hancei (Planch.) Rehder

Screening, discovery, and characterization of angiotensin-I converting enzyme inhibitory peptides derived from proteolytic hydrolysate of bitter melon seed proteins

Selective Inhibition of Human Monoamine Oxidase B by Acacetin 7-Methyl Ether Isolated from (Damiana)

Selective Interactions of O-Methylated Flavonoid Natural Products with Human Monoamine Oxidase-A and -B

Selective cannabinoid 2 receptor stimulation reduces tubular epithelial cell damage following renal ischemia-reperfusion injury

Semisynthetic latrunculin B analogs: studies of actin docking support a proposed mechanism for latrunculin bioactivity.

Significance of endangered and threatened plant natural products in the control of human disease

Stereoelectronic properties of spiroquinazolinones in differential PDE7 inhibitory activity.

Structure-Based Identification of Potent Natural Product Chemotypes as Cannabinoid Receptor 1 Inverse Agonists

Structure-activity relationship and comparative docking studies for cycloguanil analogs as PfDHFR-TS inhibitors.

Structure-activity relationship and mechanism of action studies of manzamine analogues for the control of neuroinflammation and cerebral infections.

Synthesis of urea oligomers and their antibacterial activity.

Template-based protein modeling: recent methodological advances.

Three-dimensional quantitative structure-farnesyltransferase inhibition analysis for some diaminobenzophenones.

Topological polar surface area: a useful descriptor in 2D-QSAR.

Validated determination of NRG1 Ig-like domain structure by mass spectrometry coupled with computational modeling