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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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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