Robert J. Doerksen - Publications

Affiliations: 
Medicinal Chemistry The University of Mississippi, USA 
Area:
Pharmacy, Bioinformatics Biology

53/133 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Liu J, Pandey P, Wang X, Adams K, Qi X, Chen J, Sun H, Hou Q, Ferreira D, Doerksen RJ, Hamann MT, Li S. Hepatoprotective Tetrahydrobenzocyclooctabenzofuranone Lignans from . Journal of Natural Products. PMID 31556297 DOI: 10.1021/Acs.Jnatprod.9B00576  0.32
2019 Chaurasiya ND, Zhao J, Pandey P, Doerksen RJ, Muhammad I, Tekwani BL. Selective Inhibition of Human Monoamine Oxidase B by Acacetin 7-Methyl Ether Isolated from (Damiana). Molecules (Basel, Switzerland). 24. PMID 30813423 DOI: 10.3390/Molecules24040810  0.316
2019 Zou Y, Wang X, Sims J, Wang B, Pandey P, Welsh C, Stone RS, Avery MA, Doerksen RJ, Ferreira D, Anklin C, Valeriote FA, Kelly M, Hamann MT. Computationally-Assisted Discovery and Assignment of a Highly Strained and PANC-1 Selective Alkaloid from Alaska's Deep Ocean. Journal of the American Chemical Society. PMID 30758203 DOI: 10.1021/Jacs.8B11403  0.308
2019 Pandey P, Roy KK, Doerksen RJ. Negative Allosteric Modulators of Cannabinoid Receptor 2: Protein Modeling, Binding Site Identification and Molecular Dynamics Simulations in the Presence of an Orthosteric Agonist. Journal of Biomolecular Structure & Dynamics. 1-23. PMID 30652534 DOI: 10.1080/07391102.2019.1567384  0.338
2018 Pandey P, Roy KK, Liu H, Ma G, Pettaway S, Alsharif WF, Gadepalli RS, Rimoldi JM, McCurdy CR, Cutler SJ, Doerksen RJ. Structure-Based Identification of Potent Natural Product Chemotypes as Cannabinoid Receptor 1 Inverse Agonists. Molecules (Basel, Switzerland). 23. PMID 30322136 DOI: 10.3390/Molecules23102630  0.349
2018 Wang X, Liu J, Pandey P, Fronczek FR, Doerksen RJ, Chen J, Qi X, Zhang P, Ferreira D, Valeriote FA, Sun H, Li S, Hamann MT. Computationally Assisted Assignment of the Kadsuraols, a Class of Chemopreventive Agents for the Control of Liver Cancer. Organic Letters. PMID 30192555 DOI: 10.1021/Acs.Orglett.8B02207  0.301
2018 Pandey P, Chaurasiya ND, Tekwani BL, Doerksen RJ. Interactions of endocannabinoid virodhamine and related analogs with human monoamine oxidase-A and -B. Biochemical Pharmacology. PMID 29958841 DOI: 10.1016/J.Bcp.2018.06.024  0.313
2018 Liu J, Pandey P, Wang X, Qi X, Chen J, Sun H, Zhang P, Ding Y, Ferreira D, Doerksen RJ, Hamann MT, Li S. Hepatoprotective Dibenzocyclooctadiene and Tetrahydrobenzocyclooctabenzofuranone Lignans from Kadsura longipedunculata. Journal of Natural Products. PMID 29595972 DOI: 10.1021/Acs.Jnatprod.7B00934  0.303
2017 Brandão GC, Rocha Missias FC, Arantes LM, Soares LF, Roy KK, Doerksen RJ, Braga de Oliveira A, Pereira GR. Antimalarial naphthoquinones. Synthesis via click chemistry, in vitro activity, docking to PfDHODH and SAR of lapachol-based compounds. European Journal of Medicinal Chemistry. 145: 191-205. PMID 29324340 DOI: 10.1016/J.Ejmech.2017.12.051  0.346
2015 Mohammed NN, Pandey P, Khan NS, Elokely KM, Liu H, Doerksen RJ, Repka MA. Clotrimazole-cyclodextrin based approach for the management and treatment of Candidiasis - A formulation and chemistry-based evaluation. Pharmaceutical Development and Technology. 1-11. PMID 25923135 DOI: 10.3109/10837450.2015.1041041  0.631
2015 Brown KM, Roy KK, Hockerman GH, Doerksen RJ, Colby DA. Activation of the γ-Aminobutyric Acid Type B (GABAB) Receptor by Agonists and Positive Allosteric Modulators. Journal of Medicinal Chemistry. PMID 25856547 DOI: 10.1021/Jm5018913  0.313
2015 Su PS, Doerksen RJ, Chen SH, Sung WC, Juan CC, Rawendra RD, Chen CR, Li JW, Aisha, Huang TC, Liao MH, Chang CI, Hsu JL. Screening and profiling stilbene-type natural products with angiotensin-converting enzyme inhibitory activity from Ampelopsis brevipedunculata var. hancei (Planch.) Rehder. Journal of Pharmaceutical and Biomedical Analysis. 108: 70-7. PMID 25710905 DOI: 10.1016/J.Jpba.2015.01.053  0.307
2014 Ghoneim MM, Elokely KM, El-Hela AA, Mohammad AE, Jacob M, Cutler SJ, Doerksen RJ, Ross SA. Isolation and characterization of new secondary metabolites from Asphodelus microcarpus. Medicinal Chemistry Research : An International Journal For Rapid Communications On Design and Mechanisms of Action of Biologically Active Agents. 23: 3510-3515. PMID 27713615 DOI: 10.1007/S00044-014-0928-X  0.674
2014 Fu G, Liu S, Nan X, Dale OR, Zhao Z, Chen Y, Wilkins DE, Manly SP, Cutler SJ, Doerksen RJ. Quantitative Structure-Activity Relationship Analysis and a Combined Ligand-Based/Structure-Based Virtual Screening Study for Glycogen Synthase Kinase-3. Molecular Informatics. 33: 627-40. PMID 27486081 DOI: 10.1002/Minf.201400045  0.359
2014 Fu G, Sivaprakasam P, Dale OR, Manly SP, Cutler SJ, Doerksen RJ. Pharmacophore Modeling, Ensemble Docking, Virtual Screening, and Biological Evaluation on Glycogen Synthase Kinase-3β. Molecular Informatics. 33: 610-26. PMID 27486080 DOI: 10.1002/Minf.201400044  0.318
2014 Chatterjee A, Cutler SJ, Doerksen RJ, Khan IA, Williamson JS. Discovery of thienoquinolone derivatives as selective and ATP non-competitive CDK5/p25 inhibitors by structure-based virtual screening. Bioorganic & Medicinal Chemistry. 22: 6409-21. PMID 25438765 DOI: 10.1016/J.Bmc.2014.09.043  0.31
2014 Ghoneim MM, Elokely KM, El-Hela AA, Mohammad AE, Jacob M, Radwan MM, Doerksen RJ, Cutler SJ, Ross SA. Asphodosides A-E, anti-MRSA metabolites from Asphodelus microcarpus. Phytochemistry. 105: 79-84. PMID 25034614 DOI: 10.1016/J.Phytochem.2014.06.011  0.668
2014 Ding Y, Liu H, Nanayakkara NP, Khan IA, Tekwani BL, Walker LA, Doerksen RJ. Hydroxylated derivatives of NPC1161: theoretical insights into their potential toxicity and the feasibility and regioselectivity of their formation. The Journal of Physical Chemistry. A. 118: 5501-7. PMID 24956138 DOI: 10.1021/Jp502612T  0.304
2014 Ghoneim M, Elokely K, El-Hela A, Mohammad A, Cutler S, Doerksen R, Ross S. Computationally assisted assignment of highly strained isochromene nucleus Planta Medica. 80. DOI: 10.1055/S-0034-1382683  0.619
2014 Pandey P, Roy K, Liu H, Elokely K, Pettaway S, Cutler S, Doerksen R. Search for cannabinoid receptor 1 antagonists using structure-based virtual screening: identification of natural product hits Planta Medica. 80. DOI: 10.1055/S-0034-1382589  0.641
2014 Liu H, Patel RY, Doerksen RJ. Structure of the cannabinoid receptor 1: Homology modeling of its inactive state and enrichment study based on CB1 antagonist docking Medchemcomm. 5: 1297-1302. DOI: 10.1039/C4Md00121D  0.321
2014 Ghoneim MM, Elokely KM, El-Hela AA, Mohammad AEI, Jacob M, Cutler SJ, Doerksen RJ, Ross SA. Isolation and characterization of new secondary metabolites from Asphodelus microcarpus Medicinal Chemistry Research. 23: 3510-3515. DOI: 10.1007/s00044-014-0928-x  0.653
2013 Hwang IH, Oh J, Kochanowska-Karamyan A, Doerksen RJ, Na M, Hamann MT. A novel natural phenyl alkene with cytotoxic activity. Tetrahedron Letters. 54: 3872-3876. PMID 27795588 DOI: 10.1016/J.Tetlet.2013.05.032  0.358
2013 Zhao Z, Fu G, Liu S, Elokely KM, Doerksen RJ, Chen Y, Wilkins DE. Drug activity prediction using multiple-instance learning via joint instance and feature selection. Bmc Bioinformatics. 14: S16. PMID 24267824 DOI: 10.1186/1471-2105-14-S14-S16  0.654
2013 Elokely KM, Doerksen RJ. Docking challenge: protein sampling and molecular docking performance. Journal of Chemical Information and Modeling. 53: 1934-45. PMID 23530568 DOI: 10.1021/Ci400040D  0.682
2013 Albadry MA, Elokely KM, Wang B, Bowling JJ, Abdelwahab MF, Hossein MH, Doerksen RJ, Hamann MT. Computationally assisted assignment of kahalalide Y configuration using an NMR-constrained conformational search. Journal of Natural Products. 76: 178-85. PMID 23363083 DOI: 10.1021/Np3006088  0.672
2013 Shayanfar A, Ghasemi S, Soltani S, Asadpour-Zeynali K, Doerksen RJ, Jouyban A. Quantitative structure-activity relationships of imidazole-containing farnesyltransferase inhibitors using different chemometric methods. Medicinal Chemistry (ShāRiqah (United Arab Emirates)). 9: 434-48. PMID 22920090 DOI: 10.2174/1573406411309030014  0.33
2012 Fu G, Nan X, Liu H, Patel RY, Daga PR, Chen Y, Wilkins DE, Doerksen RJ. Implementation of multiple-instance learning in drug activity prediction. Bmc Bioinformatics. 13: S3. PMID 23046442 DOI: 10.1186/1471-2105-13-S15-S3  0.676
2012 Liu S, Patel RY, Daga PR, Liu H, Fu G, Doerksen RJ, Chen Y, Wilkins DE. Combined rule extraction and feature elimination in supervised classification. Ieee Transactions On Nanobioscience. 11: 228-36. PMID 22987128 DOI: 10.1109/Tnb.2012.2213264  0.662
2012 Fu G, Liu H, Doerksen RJ. Molecular modeling to provide insight into the substrate binding and catalytic mechanism of human biliverdin-IXα reductase. The Journal of Physical Chemistry. B. 116: 9580-94. PMID 22823425 DOI: 10.1021/Jp301456J  0.337
2011 Nan X, Fu G, Zhao Z, Liu S, Patel RY, Liu H, Daga PR, Doerksen RJ, Dang X, Chen Y, Wilkins D. Leveraging domain information to restructure biological prediction. Bmc Bioinformatics. 12: S22. PMID 22166097 DOI: 10.1186/1471-2105-12-S10-S22  0.639
2011 Liu S, Patel RY, Daga PR, Liu H, Fu G, Doerksen R, Chen Y, Wilkins D. Multi-class joint rule extraction and feature selection for biological data Proceedings - 2011 Ieee International Conference On Bioinformatics and Biomedicine, Bibm 2011. 476-481. DOI: 10.1109/BIBM.2011.82  0.642
2011 Fu G, Doerksen RJ, Xu P. Assignment of absolute configuration of sulfinyl dilactones: Optical rotations and 1H NMR experiment and DFT calculations Journal of Molecular Structure. 987: 166-173. DOI: 10.1016/J.Molstruc.2010.11.076  0.317
2010 Liu H, McCurdy CR, Doerksen RJ. Computational Study on the Conformations of Mitragynine and Mitragynaline. Theochem. 945: 57-63. PMID 21293786 DOI: 10.1016/J.Theochem.2010.01.011  0.305
2010 Dayan FE, Daga PR, Duke SO, Lee RM, Tranel PJ, Doerksen RJ. Biochemical and structural consequences of a glycine deletion in the alpha-8 helix of protoporphyrinogen oxidase. Biochimica Et Biophysica Acta. 1804: 1548-56. PMID 20399914 DOI: 10.1016/J.Bbapap.2010.04.004  0.669
2010 Daga PR, Duan J, Doerksen RJ. Computational model of hepatitis B virus DNA polymerase: molecular dynamics and docking to understand resistant mutations. Protein Science : a Publication of the Protein Society. 19: 796-807. PMID 20162615 DOI: 10.1002/Pro.359  0.672
2010 Peng J, Kudrimoti S, Prasanna S, Odde S, Doerksen RJ, Pennaka HK, Choo YM, Rao KV, Tekwani BL, Madgula V, Khan SI, Wang B, Mayer AM, Jacob MR, Tu LC, et al. Structure-activity relationship and mechanism of action studies of manzamine analogues for the control of neuroinflammation and cerebral infections. Journal of Medicinal Chemistry. 53: 61-76. PMID 20017491 DOI: 10.1021/Jm900672T  0.334
2010 Daga PR, Patel RY, Doerksen RJ. Template-based protein modeling: recent methodological advances. Current Topics in Medicinal Chemistry. 10: 84-94. PMID 19929829 DOI: 10.2174/156802610790232314  0.664
2010 Mohammed R, Peng J, Kelly M, Yousaf M, Winn E, Odde S, Bie Z, Xie A, Doerksen RJ, Hamann MT. Polyketide-peroxides from a species of Jamaican plakortis (Porifera: Demospongiae) Australian Journal of Chemistry. 63: 877-885. DOI: 10.1071/Ch09665  0.324
2009 Xie A, Clark SR, Prasanna S, Doerksen RJ. Three-dimensional quantitative structure-farnesyltransferase inhibition analysis for some diaminobenzophenones. Journal of Enzyme Inhibition and Medicinal Chemistry. 24: 1220-8. PMID 19912055 DOI: 10.3109/14756360902781389  0.305
2009 Kudrimoti S, Ahmed SA, Daga PR, Wahba AE, Khalifa SI, Doerksen RJ, Hamann MT. Semisynthetic latrunculin B analogs: studies of actin docking support a proposed mechanism for latrunculin bioactivity. Bioorganic & Medicinal Chemistry. 17: 7517-22. PMID 19800245 DOI: 10.1016/J.Bmc.2009.09.012  0.677
2009 Sivaprakasam P, Tosso PN, Doerksen RJ. Structure-activity relationship and comparative docking studies for cycloguanil analogs as PfDHFR-TS inhibitors. Journal of Chemical Information and Modeling. 49: 1787-96. PMID 19588935 DOI: 10.1021/Ci9000663  0.349
2009 Xie A, Odde S, Prasanna S, Doerksen RJ. Imidazole-containing farnesyltransferase inhibitors: 3D quantitative structure-activity relationships and molecular docking. Journal of Computer-Aided Molecular Design. 23: 431-48. PMID 19479325 DOI: 10.1007/S10822-009-9278-Z  0.371
2009 Prasanna S, Doerksen RJ. Topological polar surface area: A useful descriptor in 2D-QSAR Current Medicinal Chemistry. 16: 21-41. PMID 19149561 DOI: 10.2174/092986709787002817  0.321
2009 Prasanna S, Daga PR, Xie A, Doerksen RJ. Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides: insights from 3D-QSAR and docking. Journal of Computer-Aided Molecular Design. 23: 113-27. PMID 18839067 DOI: 10.1007/S10822-008-9244-1  0.669
2009 Daga P, Odde S, Hamann M, Doerksen R. Free Energy Calculations on the Binding of Natural Latrunculins and Semi-synthetic Derivatives to G-Actin Planta Medica. 75. DOI: 10.1055/S-2009-1216490  0.655
2008 Ibrahim MA, Shilabin AG, Prasanna S, Jacob M, Khan SI, Doerksen RJ, Hamann MT. 2-N-Methyl modifications and SAR studies of manzamine A. Bioorganic & Medicinal Chemistry. 16: 6702-6. PMID 18595720 DOI: 10.1016/J.Bmc.2008.05.079  0.327
2008 Daga PR, Doerksen RJ. Stereoelectronic properties of spiroquinazolinones in differential PDE7 inhibitory activity. Journal of Computational Chemistry. 29: 1945-54. PMID 18366018 DOI: 10.1002/Jcc.20960  0.69
2008 Bowling J, Daga P, Odde S, Ahmed S, Mesbah M, Youssef D, Kudrimoti S, Khalifa S, Doerksen R, Hamann M. Actin-binding Comparisons of the Marine Natural Product Latrunculin B with Natural and Semi-synthetic Latrunculin B Analogs Planta Medica. 74. DOI: 10.1055/S-2008-1075258  0.655
2007 Ahmed SA, Odde S, Daga PR, Bowling JJ, Mesbah MK, Youssef DT, Khalifa SI, Doerksen RJ, Hamann MT. Latrunculin with a highly oxidized thiazolidinone ring: structure assignment and actin docking. Organic Letters. 9: 4773-6. PMID 17929935 DOI: 10.1021/Ol7020675  0.676
2006 Xie A, Sivaprakasam P, Doerksen RJ. 3D-QSAR analysis of antimalarial farnesyltransferase inhibitors based on a 2,5-diaminobenzophenone scaffold. Bioorganic & Medicinal Chemistry. 14: 7311-23. PMID 16837204 DOI: 10.1016/J.Bmc.2006.06.041  0.352
2006 Tang H, Doerksen RJ, Jones TV, Klein ML, Tew GN. Biomimetic facially amphiphilic antibacterial oligomers with conformationally stiff backbones. Chemistry & Biology. 13: 427-35. PMID 16632255 DOI: 10.1016/J.Chembiol.2006.02.007  0.328
1999 Doerksen RJ. structures, vibrational frequencies and polarizabilities of diazaborinines, triazadiborinines, azaboroles, and oxazaboroles Journal of Physical Chemistry A. 103: 2141-2151. DOI: 10.1021/Jp984256R  0.313
Low-probability matches (unlikely to be authored by this person)
2013 Liu H, Tekwani BL, Nanayakkara NP, Walker LA, Doerksen RJ. Methemoglobin generation by 8-aminoquinolines: effect of substitution at 5-position of primaquine. Chemical Research in Toxicology. 26: 1801-9. PMID 24224488 DOI: 10.1021/Tx400067A  0.3
2012 Brents LK, Medina-Bolivar F, Seely KA, Nair V, Bratton SM, Nopo-Olazabal L, Patel RY, Liu H, Doerksen RJ, Prather PL, Radominska-Pandya A. Natural prenylated resveratrol analogs arachidin-1 and -3 demonstrate improved glucuronidation profiles and have affinity for cannabinoid receptors. Xenobiotica; the Fate of Foreign Compounds in Biological Systems. 42: 139-56. PMID 21970716 DOI: 10.3109/00498254.2011.609570  0.298
2006 Sivaprakasam P, Xie A, Doerksen RJ. Probing the physicochemical and structural requirements for glycogen synthase kinase-3alpha inhibition: 2D-QSAR for 3-anilino-4-phenylmaleimides. Bioorganic & Medicinal Chemistry. 14: 8210-8. PMID 17010615 DOI: 10.1016/J.Bmc.2006.09.021  0.296
2011 Liu H, Dasmahapatra A, Doerksen RJ. Computational Study on the Conformations of Gambogic Acid. Chemical Physics Letters. 511: 405-412. PMID 22991483 DOI: 10.1016/J.Cplett.2011.06.035  0.293
1998 Doerksen RJ, Thakkar AJ. Azaborinines: Structures, vibrational frequencies, and polarizabilities Journal of Physical Chemistry A. 102: 4679-4686. DOI: 10.1021/Jp980778V  0.293
2010 Patel RY, Doerksen RJ. Protein kinase-inhibitor database: structural variability of and inhibitor interactions with the protein kinase P-loop. Journal of Proteome Research. 9: 4433-42. PMID 20681595 DOI: 10.1021/Pr100662S  0.293
2020 Singh YP, Tej GNVC, Pandey A, Priya K, Pandey P, Shankar G, Nayak PK, Rai G, Chittiboyina AG, Doerksen RJ, Vishwakarma S, Modi G. Design, synthesis and biological evaluation of novel naturally-inspired multifunctional molecules for the management of Alzheimer's disease. European Journal of Medicinal Chemistry. 198: 112257. PMID 32375073 DOI: 10.1016/J.Ejmech.2020.112257  0.292
2004 Doerksen RJ, Chen B, Liu D, Tew GN, Degrado WF, Klein ML. Controlling the conformation of arylamides: computational studies of intramolecular hydrogen bonds between amides and ethers or thioethers. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 5008-16. PMID 15372664 DOI: 10.1002/Chem.200400176  0.29
2016 Ding Y, Liu H, Tekwani BL, Nanayakkara NP, Khan IA, Walker LA, Doerksen RJ. Methemoglobinemia Hemotoxicity of Some Antimalarial 8-Aminoquinoline Analogues and Their Hydroxylated Derivatives: Density Functional Theory Computation of Ionization Potentials. Chemical Research in Toxicology. PMID 27223244 DOI: 10.1021/Acs.Chemrestox.6B00063  0.289
2020 Amin MNG, Kusnadi J, Hsu JL, Doerksen RJ, Huang TC. Identification of a novel umami peptide in tempeh (Indonesian fermented soybean) and its binding mechanism to the umami receptor T1R. Food Chemistry. 333: 127411. PMID 32682228 DOI: 10.1016/J.Foodchem.2020.127411  0.287
2003 Doerksen RJ, Chen B, Yuan J, Winkler JD, Klein ML. Novel conformationally-constrained beta-peptides characterized by 1H NMR chemical shifts. Chemical Communications (Cambridge, England). 2534-5. PMID 14594267 DOI: 10.1039/B309584C  0.286
2012 Ding Y, Liu H, Doerksen R, Nanayakkara N, Tekwani B, Khan I, Walker L. Hydroxylation Derivatives of Some 8-Aminoquinoline Compounds: Theoretical Insights into Their Toxicity, Feasibility, and Regioselectivity. Planta Medica. 78. DOI: 10.1055/S-0032-1307533  0.286
1996 Doerksen RJ, Thakkar AJ. Polarizabilities of heteroaromatic molecules: Azines revisited International Journal of Quantum Chemistry. 60: 1633-1642. DOI: 10.1002/(Sici)1097-461X(1996)60:7<1633::Aid-Qua45>3.0.Co;2-#  0.284
2004 Doerksen RJ, Steeves VJ, Thakkar AJ. Are polarizabilities useful as aromaticity indices? Tests on azines, azoles, oxazoles and thiazoles Journal of Computational Methods in Sciences and Engineering. 4: 427-438. DOI: 10.3233/Jcm-2004-4318  0.279
1995 Kassimi NEB, Doerksen RJ, Thakkar AJ. Polarizabilities of aromatic five-membered rings: Azoles Journal of Physical Chemistry. 99: 12790-12796. DOI: 10.1021/J100034A017  0.278
2013 Liu H, Ding Y, Walker LA, Doerksen RJ. Effect of antimalarial drug primaquine and its derivatives on the ionization potential of hemoglobin: A QM/MM study. Medchemcomm. 4: 1145-1147. PMID 23914290 DOI: 10.1039/C3Md00045A  0.277
2019 Bezerra FF, Vignovich WP, Aderibigbe AO, Liu H, Sharp JS, Doerksen RJ, Pomin VH. Conformational properties of L-fucose and the tetrasaccharide building block of the sulfated L-fucan from Lytechinus variegatus. Journal of Structural Biology. 107407. PMID 31698075 DOI: 10.1016/J.Jsb.2019.107407  0.274
2018 Sowaileh MF, Salyer AE, Roy KK, John JP, Woods JR, Doerksen RJ, Hockerman GH, Colby DA. Agonists of the γ-aminobutyric acid type B (GABA) receptor derived from β-hydroxy and β-amino difluoromethyl ketones. Bioorganic & Medicinal Chemistry Letters. PMID 29657102 DOI: 10.1016/J.Bmcl.2018.04.003  0.27
1999 Doerksen RJ, Thakkar AJ, Koga T, Hayashi M. Geometries and multipole moments of A1H4/-, SiH4, PH3, H2S and HCl Journal of Molecular Structure: Theochem. 488: 217-221. DOI: 10.1016/S0166-1280(99)00020-2  0.269
2011 Liu H, Walker LA, Doerksen RJ. DFT study on the radical anions formed by primaquine and its derivatives. Chemical Research in Toxicology. 24: 1476-85. PMID 21699254 DOI: 10.1021/Tx200094V  0.269
1999 Doerksen RJ, Thakkar AJ. Quadrupole and Octopole Moments of Heteroaromatic Rings Journal of Physical Chemistry A. 103: 10009-10014. DOI: 10.1021/Jp992524V  0.268
2015 Liu H, Ding Y, Walker LA, Doerksen RJ. 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. Chemical Research in Toxicology. PMID 25222923 DOI: 10.1021/Tx500230T  0.268
2015 Priyanto AD, Doerksen RJ, Chang CI, Sung WC, Widjanarko SB, Kusnadi J, Lin YC, Wang TC, Hsu JL. Screening, discovery, and characterization of angiotensin-I converting enzyme inhibitory peptides derived from proteolytic hydrolysate of bitter melon seed proteins. Journal of Proteomics. 128: 424-435. PMID 26344130 DOI: 10.1016/J.Jprot.2015.08.018  0.266
2018 Malak LG, Ibrahim MA, Moharram AM, Pandey P, Tekwani B, Doerksen RJ, Ferreira D, Ross SA. Antileishmanial Carbasugars from Geosmithia langdonii. Journal of Natural Products. PMID 30298736 DOI: 10.1021/Acs.Jnatprod.8B00473  0.264
2017 Wang X, Liu J, Pandey P, Chen J, Fronczek FR, Parnham S, Qi X, Doerksen RJ, Ferreira D, Sun H, Li S, Hamann MT. Assignment of the absolute configuration of hepatoprotective highly oxygenated triterpenoids using X-ray, ECD, NMR J-based configurational analysis and HSQC overlay experiments. Biochimica Et Biophysica Acta. PMID 28919469 DOI: 10.1016/J.Bbagen.2017.09.001  0.262
2002 Tew GN, Liu D, Chen B, Doerksen RJ, Kaplan J, Carroll PJ, Klein ML, DeGrado WF. De novo design of biomimetic antimicrobial polymers. Proceedings of the National Academy of Sciences of the United States of America. 99: 5110-4. PMID 11959961 DOI: 10.1073/Pnas.082046199  0.261
2017 Pressly JD, Mustafa SM, Abidi A, Alghamdi S, Pandey P, Roy KK, Doerksen R, Moore BM, Park F. Selective cannabinoid 2 receptor stimulation reduces tubular epithelial cell damage following renal ischemia-reperfusion injury. The Journal of Pharmacology and Experimental Therapeutics. PMID 29187590 DOI: 10.1124/Jpet.117.245522  0.255
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Doerksen RJ, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.255
2003 Doerksen RJ, Chen B, Klein ML. Intramolecular hydrogen bonds: Ab initio Car-Parrinello simulations of arylamide torsions Chemical Physics Letters. 380: 150-157. DOI: 10.1016/J.Cplett.2003.08.112  0.253
2005 Tang H, Doerksen RJ, Tew GN. Synthesis of urea oligomers and their antibacterial activity. Chemical Communications (Cambridge, England). 1537-9. PMID 15770251 DOI: 10.1039/B413679A  0.253
2011 Liu H, Walker LA, Nanayakkara NP, Doerksen RJ. Methemoglobinemia caused by 8-aminoquinoline drugs: DFT calculations suggest an analogy to H4B's role in nitric oxide synthase. Journal of the American Chemical Society. 133: 1172-5. PMID 21244096 DOI: 10.1021/Ja107472C  0.249
2015 Priyanto AD, Doerksen RJ, Chang CI, Sung WC, Widjanarko SB, Kusnadi J, Lin YC, Wang TC, Hsu JL. Data in support of optimized production of angiotensin-I converting enzyme inhibitory peptides derived from proteolytic hydrolysate of bitter melon seed proteins. Data in Brief. 5: 403-7. PMID 26958600 DOI: 10.1016/J.Dib.2015.09.038  0.245
2016 Oh J, Liu H, Park HB, Ferreira D, Jeong GS, Hamann MT, Doerksen RJ, Na M. In silico investigation of lavandulyl flavonoids for the development of potent fatty acid synthase-inhibitory prototypes. Biochimica Et Biophysica Acta. PMID 27531709 DOI: 10.1016/J.Bbagen.2016.08.001  0.245
2015 Chen CC, Wu ML, Doerksen RJ, Ho CT, Huang TC. Andrographolide induces apoptosis via down-regulation of glyoxalase 1 and HMG-CoA reductase in HL-60 cells Journal of Functional Foods. 14: 226-235. DOI: 10.1016/J.Jff.2015.01.048  0.24
2002 Doerksen RJ, Thakkar AJ. Bond orders in heteroaromatic rings International Journal of Quantum Chemistry. 90: 534-540. DOI: 10.1002/Qua.998  0.238
2008 Wahba A, Peng J, Sivaprakasam P, Odde S, Doerksen R, Hamann M. Regio-controlled Nitration of Manzamine A as Intermediates for Producing Manzamine Analogues with Better Docking Scores with GSK-3? Planta Medica. 74. DOI: 10.1055/S-2008-1075238  0.238
2004 Liu D, Choi S, Chen B, Doerksen RJ, Clements DJ, Winkler JD, Klein ML, DeGrado WF. Cover Picture: Nontoxic Membrane-Active Antimicrobial Arylamide Oligomers (Angew. Chem. Int. Ed. 9/2004) Angewandte Chemie International Edition. 43: 1033-1033. DOI: 10.1002/Anie.200490021  0.236
2013 Oh J, Bowling JJ, Zou Y, Chittiboyina AG, Doerksen RJ, Ferreira D, Leininger TD, Hamann MT. Configurational assignments of conformationally restricted bis-monoterpene hydroquinones: utility in exploration of endangered plants. Biochimica Et Biophysica Acta. 1830: 4229-34. PMID 23628705 DOI: 10.1016/J.Bbagen.2013.04.029  0.235
2020 Pandey P, Chatterjee S, Berida T, Doerksen RJ, Roy S. Identification of potential non-nucleoside MraY inhibitors for tuberculosis chemotherapy using structure-based virtual screening. Journal of Biomolecular Structure & Dynamics. 1-18. PMID 33353500 DOI: 10.1080/07391102.2020.1862705  0.234
2020 Duddupudi AL, Pandey P, Vo H, Welsh CL, Doerksen RJ, Cuny GD. Hypervalent Iodine Mediated Oxidative Cyclization of Acrylamide -Carbamates to 5,5-Disubstituted Oxazolidine-2,4-diones. The Journal of Organic Chemistry. PMID 32392063 DOI: 10.1021/Acs.Joc.0C00581  0.233
2023 Mushtaq M, Naz S, Ashraf S, Doerksen RJ, Nur-E-Alam M, Ul-Haq Z. Exploring the viral protease inhibitor space driven by consensus scoring-based virtual screening. In Silico Pharmacology. 12: 2. PMID 38050479 DOI: 10.1007/s40203-023-00174-0  0.232
2020 Chaurasiya ND, Midiwo J, Pandey P, Bwire RN, Doerksen RJ, Muhammad I, Tekwani BL. Selective Interactions of -Methylated Flavonoid Natural Products with Human Monoamine Oxidase-A and -B. Molecules (Basel, Switzerland). 25. PMID 33212830 DOI: 10.3390/molecules25225358  0.231
2004 Liu D, Choi S, Chen B, Doerksen RJ, Clements DJ, Winkler JD, Klein ML, DeGrado WF. Titelbild: Nontoxic Membrane-Active Antimicrobial Arylamide Oligomers (Angew. Chem. 9/2004) Angewandte Chemie. 116: 1051-1051. DOI: 10.1002/Ange.200490021  0.23
2015 Bae J, McNamara LE, Nael MA, Mahdi F, Doerksen RJ, Bidwell GL, Hammer NI, Jo S. Nitroreductase-triggered activation of a novel caged fluorescent probe obtained from methylene blue. Chemical Communications (Cambridge, England). 51: 12787-90. PMID 26165999 DOI: 10.1039/C5Cc03824C  0.228
2014 Nael M, Doerksen R. Identification of natural products as inhibitors of the protein kinase RNA-like endoplasmic reticulum kinase to manage Alzheimer's disease Planta Medica. 80. DOI: 10.1055/S-0034-1382588  0.228
2020 Pandey P, Avula B, Khan IA, Khan SI, Navarro VJ, Doerksen RJ, Chittiboyina AG. Potential Modulation by EGCG and its Metabolites of Human NAD[P]H-Quinone Oxidoreductase 1 (NQO1) - A Systematic Computational Study. Chemical Research in Toxicology. PMID 32975120 DOI: 10.1021/acs.chemrestox.9b00450  0.227
2023 Chaturvedi K, Anthony CS, Pandey P, Doerksen RJ, Godfrey M. Influence of structural characteristics on the binding of synthetic cannabinoids from the JWH family to the CB1 receptor: A computational study. Journal of Molecular Graphics & Modelling. 126: 108620. PMID 37722351 DOI: 10.1016/j.jmgm.2023.108620  0.227
2004 Liu D, Choi S, Chen B, Doerksen RJ, Clements DJ, Winkler JD, Klein ML, DeGrado WF. Nontoxic membrane-active antimicrobial arylamide oligomers. Angewandte Chemie (International Ed. in English). 43: 1158-62. PMID 14983462 DOI: 10.1002/Anie.200352791  0.226
2022 Liu Y, Gao P, Liang X, Zhang Y, Yu X, Xue X, Kockaya L, Pandey P, Doerksen RJ, Wang X, Yao G, Chu W, Chen X, Song S, Hamann MT, et al. Prenylated flavonoids with significant anti-hepatoma activity from Daphne giraldii and effects on Fibroblast Growth Factor Receptor 1 (FGFR1). European Journal of Medicinal Chemistry. 247: 115006. PMID 36549116 DOI: 10.1016/j.ejmech.2022.115006  0.223
2008 Sivaprakasam P, Hamann M, Doerksen R. Blind Docking of Manzamines into Glycogen Synthase Kinase-3? Planta Medica. 74. DOI: 10.1055/S-2008-1075237  0.22
2014 Bae J, Nael MA, Jiang L, Hwang PT, Mahdi F, Jun HW, Elshamy WM, Zhou YD, Murthy SN, Doerksen RJ, Jo S. Quinone propionic acid-based redox-triggered polymer nanoparticles for drug delivery: Computational analysis and in vitro evaluation Journal of Applied Polymer Science. 131. DOI: 10.1002/App.40461  0.218
2023 Pandey P, Kumarihamy M, Chaturvedi K, Ibrahim MAM, Lambert JA, Godfrey M, Doerksen RJ, Muhammad I. In Vitro and In Silico Studies of Neolignans from L. Seeds against Human Cannabinoids and Opioid Receptors. Molecules (Basel, Switzerland). 28. PMID 36770918 DOI: 10.3390/molecules28031253  0.216
2023 Samanta P, Doerksen RJ. Identifying FmlH lectin-binding small molecules for the prevention of Escherichia coli-induced urinary tract infections using hybrid fragment-based design and molecular docking. Computers in Biology and Medicine. 163: 107072. PMID 37329611 DOI: 10.1016/j.compbiomed.2023.107072  0.215
2013 Ibrahim MA, Na M, Oh J, Schinazi RF, McBrayer TR, Whitaker T, Doerksen RJ, Newman DJ, Zachos LG, Hamann MT. Significance of endangered and threatened plant natural products in the control of human disease. Proceedings of the National Academy of Sciences of the United States of America. 110: 16832-7. PMID 24082148 DOI: 10.1073/Pnas.1311528110  0.211
2023 Berida T, McKee SR, Chatterjee S, Manning DL, Li W, Pandey P, Tripathi SK, Mreyoud Y, Smirnov A, Doerksen RJ, Jackson M, Ducho C, Stallings CL, Roy S. Discovery, Synthesis, and Optimization of 1,2,4-Triazolyl Pyridines Targeting . Acs Infectious Diseases. PMID 37788674 DOI: 10.1021/acsinfecdis.3c00341  0.209
2019 Keasling AW, Pandey P, Doerksen RJ, Pedrino GR, Costa EA, da Cunha LC, Zjawiony JK, Fajemiroye JO. Salvindolin elicits opioid system-mediated antinociceptive and antidepressant-like activities. Journal of Psychopharmacology (Oxford, England). 269881119849821. PMID 31192780 DOI: 10.1177/0269881119849821  0.206
2023 Samanta P, Mishra SK, Pomin VH, Doerksen RJ. Docking and Molecular Dynamics Simulations Clarify Binding Sites for Interactions of Novel Marine Sulfated Glycans with SARS-CoV-2 Spike Glycoprotein. Molecules (Basel, Switzerland). 28. PMID 37687244 DOI: 10.3390/molecules28176413  0.195
2022 Kim SB, Zoepfl M, Samanta P, Zhang F, Xia K, Thara R, Linhardt RJ, Doerksen RJ, McVoy MA, Pomin VH. Fractionation of sulfated galactan from the red alga Botryocladia occidentalis separates its anticoagulant and anti-SARS-CoV-2 properties. The Journal of Biological Chemistry. 101856. PMID 35337800 DOI: 10.1016/j.jbc.2022.101856  0.192
2021 Aderibigbe AO, Pandey P, Doerksen RJ. Negative allosteric modulators of cannabinoid receptor 1: Ternary complexes including CB1, orthosteric CP55940 and allosteric ORG27569. Journal of Biomolecular Structure & Dynamics. 1-19. PMID 33480332 DOI: 10.1080/07391102.2021.1873187  0.184
2023 Chaturvedi K, Hewamanna I, Pandey P, Khan W, Wang YH, Chittiboyina AG, Doerksen RJ, Godfrey M. Identification of the Putative Binding Site of a Benzimidazole Opioid (Etazene) and Its Metabolites at µ-Opioid Receptor: A Human Liver Microsomal Assay and Systematic Computational Study. Molecules (Basel, Switzerland). 28. PMID 36838590 DOI: 10.3390/molecules28041601  0.183
2021 Dwivedi R, Samanta P, Sharma P, Zhang F, Mishra SK, Kucheryavy P, Kim SB, Aderibigbe AO, Linhardt RJ, Tandon R, Doerksen RJ, Pomin VH. Structural and kinetic analyses of holothurian sulfated glycans suggest potential treatment for SARS-CoV-2 infection. The Journal of Biological Chemistry. 101207. PMID 34537241 DOI: 10.1016/j.jbc.2021.101207  0.178
2022 Khaje NA, Eletsky A, Biehn SE, Mobley CK, Rogals MJ, Kim Y, Mishra SK, Doerksen RJ, Lindert S, Prestegard JH, Sharp JS. Validated determination of NRG1 Ig-like domain structure by mass spectrometry coupled with computational modeling. Communications Biology. 5: 452. PMID 35551273 DOI: 10.1038/s42003-022-03411-y  0.177
2013 Hwang IH, Oh J, Kochanowska-Karamyan A, Doerksen RJ, Na M, Hamann MT. A novel natural phenyl alkene with cytotoxic activity Tetrahedron Letters. 54: 3872-3876. DOI: 10.1016/j.tetlet.2013.05.032  0.167
2014 Fu G, Liu S, Nan X, Dale OR, Zhao Z, Chen Y, Wilkins DE, Manly SP, Cutler SJ, Doerksen RJ. Quantitative structure-activity relationship analysis and a combined ligand-based/structure-based virtual screening study for glycogen synthase kinase-3 Molecular Informatics. DOI: 10.1002/minf.201400045  0.164
2020 Tripathi SK, Feng Q, Liu L, Levin DE, Roy KK, Doerksen RJ, Baerson SR, Shi X, Pan X, Xu WH, Li XC, Clark AM, Agarwal AK. Puupehenone, a Marine-Sponge-Derived Sesquiterpene Quinone, Potentiates the Antifungal Drug Caspofungin by Disrupting Hsp90 Activity and the Cell Wall Integrity Pathway. Msphere. 5. PMID 31915228 DOI: 10.1128/mSphere.00818-19  0.163
2022 Alkhodier RA, Mishra SK, Doerksen RJ, Colby DA. Comparison of Conformational Analyses of Naturally Occurring Flavonoid--Glycosides with Unnatural Flavonoid-CF-Glycosides Using Molecular Modeling. Journal of Chemical Information and Modeling. 63: 375-386. PMID 36512328 DOI: 10.1021/acs.jcim.2c01147  0.163
2021 Chaurasiya ND, Liu H, Doerksen RJ, Nanayakkara NPD, Walker LA, Tekwani BL. Enantioselective Interactions of Anti-Infective 8-Aminoquinoline Therapeutics with Human Monoamine Oxidases A and B. Pharmaceuticals (Basel, Switzerland). 14. PMID 33922294 DOI: 10.3390/ph14050398  0.161
2023 Maurya AK, Sharma P, Samanta P, Shami AA, Misra SK, Zhang F, Thara R, Kumar D, Shi D, Linhardt RJ, Sharp JS, Doerksen RJ, Tandon R, Pomin VH. Structure, anti-SARS-CoV-2, and anticoagulant effects of two sulfated galactans from the red alga Botryocladia occidentalis. International Journal of Biological Macromolecules. 124168. PMID 36963552 DOI: 10.1016/j.ijbiomac.2023.124168  0.156
2022 Kim SB, Farrag M, Mishra SK, Misra SK, Sharp JS, Doerksen RJ, Pomin VH. Selective 2-desulfation of tetrasaccharide-repeating sulfated fucans during oligosaccharide production by mild acid hydrolysis. Carbohydrate Polymers. 301: 120316. PMID 36436858 DOI: 10.1016/j.carbpol.2022.120316  0.15
1996 El-Bakali Kassimi N, Doerksen RJ, Thakkar AJ. Polarizabilities of oxazoles: Ab initio calculations and simple models Journal of Physical Chemistry. 100: 8752-8757.  0.146
2023 Akins NS, Salahuddin MF, Pandey P, Kim SJ, Mahdi F, Khan MIH, Moss EM, Worth CJ, Keane MM, Chittiboyina AG, Doerksen RJ, Paris JJ, Le HV. Alleviation of Cocaine Withdrawal and Pertinent Interactions between Salvinorin-Based Antagonists and Kappa Opioid Receptor. Acs Chemical Neuroscience. PMID 36795782 DOI: 10.1021/acschemneuro.2c00806  0.133
2022 Nagae M, Hirata T, Tateno H, Mishra SK, Manabe N, Osada N, Tokoro Y, Yamaguchi Y, Doerksen RJ, Shimizu T, Kizuka Y. Discovery of a lectin domain that regulates enzyme activity in mouse N-acetylglucosaminyltransferase-IVa (MGAT4A). Communications Biology. 5: 695. PMID 35854001 DOI: 10.1038/s42003-022-03661-w  0.131
2022 Vibhute AM, Tanaka HN, Mishra SK, Osuka RF, Nagae M, Yonekawa C, Korekane H, Doerksen RJ, Ando H, Kizuka Y. Structure-based design of UDP-GlcNAc analogs as candidate GnT-V inhibitors. Biochimica Et Biophysica Acta. General Subjects. 1866: 130118. PMID 35248671 DOI: 10.1016/j.bbagen.2022.130118  0.116
2023 Moreira CVL, Faria ALG, Silva DPB, Ghedini PC, Martins JLR, Keasling AW, Zjawiony JK, Pandey P, Doerksen RJ, Napolitano HB, da Rocha FF, Costa EA, Fajemiroye JO. Heteroaromatic salvinorin A analogue (P-3 l) elicits antinociceptive and anxiolytic-like effects. Fitoterapia. 105488. PMID 36990290 DOI: 10.1016/j.fitote.2023.105488  0.108
2023 Police A, Shankar VK, Pandey P, Rangappa S, Doerksen RJ, Narasimha Murthy S. Novel topical anandamide formulation for alleviating peripheral neuropathic pain. International Journal of Pharmaceutics. 641: 123085. PMID 37245739 DOI: 10.1016/j.ijpharm.2023.123085  0.096
2015 Priyanto AD, Doerksen RJ, Chang CI, Sung WC, Widjanarko SB, Kusnadi J, Lin YC, Wang TC, Hsu JL. Data in support of optimized production of angiotensin-I converting enzyme inhibitory peptides derived from proteolytic hydrolysate of bitter melon seed proteins Data in Brief. 5: 403-407. DOI: 10.1016/j.dib.2015.09.038  0.086
2003 Doerksen RJ, Chen B, Yuan J, Winkler JD, Klein ML. Novel conformationally-constrained β-peptides characterized by 1H NMR chemical shifts Chemical Communications. 9: 2534-2535.  0.08
2021 Kumar Shankar V, Police A, Pandey P, Cuny ZG, Repka MA, Doerksen RJ, Narasimha Murthy S. Optimization of Sulfobutyl-Ether-β-Cyclodextrin Levels in Oral Formulations to Enhance Progesterone Bioavailability. International Journal of Pharmaceutics. 120212. PMID 33493605 DOI: 10.1016/j.ijpharm.2021.120212  0.077
2022 Shofolawe-Bakare OT, de Mel JU, Mishra SK, Hossain M, Hamadani CM, Pride MC, Dasanayake GS, Monroe W, Roth EW, Tanner EEL, Doerksen RJ, Smith AE, Werfel TA. ROS-Responsive Glycopolymeric Nanoparticles for Enhanced Drug Delivery to Macrophages. Macromolecular Bioscience. e2200281. PMID 36125638 DOI: 10.1002/mabi.202200281  0.075
2015 Bae J, McNamara LE, Nael MA, Mahdi F, Doerksen RJ, Bidwell GL, Hammer NI, Jo S. Nitroreductase-triggered activation of a novel caged fluorescent probe obtained from methylene blue Chemical Communications. 51: 12787-12790. DOI: 10.1039/c5cc03824c  0.066
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