Dr. Ishrat Jabeen
Department of Computational Sciences
National University of Sciences and Technology (NUST)
Research Center of Modeling and Simulation(RCMS), Academic-I Building, NUST Campus, H-12, Islamabad Pakistan
Natural Sciences in Chemistry
Ph.D in Natural Sciences in Chemistry
Research emphasis of Dr. Jabeen is molecular modeling and computer-aided drug design. Her interests include pharmacoinformatic approaches to target drug efflux pumps and in silico screening methods for promiscuous targets and antitargets.
Mukhtar S . Kiani Y. S. Jabeen I, Molecular Docking Simulations and GRID-Independent Molecular Descriptor (GRIND) Analysis to Probe Stereoselective Interactions of CYP3A4 Inhibitors, Medicinal Chemistry Research, DOI 10.1007/s00044-017-1933-7, 2017
Shafi T and Jabeen I, Grid-independent Descriptors (GRIND) Analysis and SAR Guided Molecular Docking Studies to Probe Selectivity Profiles of Inhibitors of Multidrug Resistance Transporters ABCB1 and ABCG2, Current Cancer Drug Targets, 17(2), 177-190, 2017
Akhtar N and Jabeen I, A 2D-QSAR and Grid-Independent Molecular Descriptor (GRIND) Analysis of Quinoline-Type Inhibitors of Akt2: Exploration of the Binding Mode in the Pleckstrin Homology (PH) Domain, PloS One, 12(11), 1-22, 2016
Jabeen. I, In silico strategies to probe stereoselective interactions of multidrug resistant transporter P-glycoprotein, Letters in Drug Design and discovery, 13(8). 824-832: 2016
Parveen Z, Brunhofer G, Jabeen I, Erker T, Chiba P, Ecker G. F, Synthesis, biological evaluation and 3D-QSAR studies of new chalcone derivatives as inhibitors of human P-glycoprotein, Bioorg. Med. Chem. 22. 2311–2319: 2014.
Jabeen I, Wetwitayaklung P, Chiba P, Pastor M. and Ecker G. F. Synthesis, Biological Activity and Quantitative Structure-Activity Relationship Studies of a Series of Benzopyranes and Benzopyrano[3,4-b][1,4]oxazines as Inhibitors of the Multidrug Transporter P-glycoprotein, Computer-Aided Molecular design, 27(2),161–171, 2013.
Jabeen I, Pleban K, Chiba P, and Ecker G. F. Structure-Activity Relationships, Ligand Efficiency and Lipophilic Efficiency Profiles of Benzophenone-Type Inhibitors of the Multidrug Transporter P-glycoprotein, Journal of Medicinal Chemistry, DOI: 10.1021/jm201705f, 2012.
Jabeen I, Wetwitayaklung P, Klepsch F, Parveen Z, Chiba P, Ecker GF. Probing the stereoselectivity of P-glycoprotein – synthesis, biological activity and preliminary docking studies of a set of enantiopure benzopyrano[3,4b][1,4]oxazines. Chem Comm 47, 2586-2588, 2011.
Klepsch F, Jabeen I, Chiba P, Ecker GF. Pharmacoinformatic approaches to design natural product type ligands of ABC-transporters. Curr Pharm Design, 16, 1742-1752, 2010.
Contributions to Scientific Conferences
Jabeen I, Plagens B, Holzer W, Ecker G. F. QSAR, HQSAR and GRIND Studies on a Set of Heterocyclic Propafenone-Type Inhibitors of P-Glycoprotein, 21st Scientific Congress of the Austrian Pharmaceutical Society-Vienna, April 16-18, 2009.
Jabeen I, Wetwitayaklung P, Chiba P, Ecker G. F. Combine 2D and 3D- QSAR analysis of benzophenone type inhibitors of P-glycoprotein, Joint meeting of Medicinal Chemistry Budapest, Jun 24-27, 2009.
Jabeen I, Wetwitayaklung P, Chiba P, Ecker G. F. GRIND, CoMFA and CoMSIA studies of benzopyran type inhibitors of P-glycoprotein” in, Frontiers in Medicinal Chemistry (FMC) Barcelona, October 4-6, 2009, Drugs of the future, Volume: 34, Pages: 168, Published: OCT 2009.
Brunhofer G, Jabeen I, Parveen Z, Chiba P, Ecker G. F, Erker T. QSAR-guided synthesis of chalcone-like P-glycoprotein inhibitors, 238th ACS national meeting, Washington, DC, United States, August 16-09, 2009. MEDI, 378. Publisher: American Chemical Society,Washington, DC. CODEN 69: LVCL. AN: 2009: 984572.
Jabeen I, Parveen Z, Rinner U, Chiba P, Ecker G F. SAR, ligand efficiency (LE) and lipophilic efficiency (LipE) studies of a series of benzophenone-type inhibitors of the multidrug transporter P-glycoprotein, 240th ACS National Meeting, Boston, MA, United States, August 22-26, 2010, COMP-244. Publisher: (American Chemical Society, Washington, D. C) CODEN: 69, NAQG AN: 2010, 1009871.
Jabeen I, Wetwitayaklung P, Klepsch F, Chiba P, Ecker G. F. Stereoselective interactions of Benzopyrano [3,4-b][1,4]Oxazine with P-glycoprotein, talk in 18th European Symposium on Quantitative Structure- Activity Relationships in Rhodes Greece September 19-24, 2010.
Jabeen I, Pleban K, Chiba P, Ecker G. F. SAR, ligand efficiency (LE) and lipophilic efficiency (LipE) studies of a series of benzophenone-type inhibitors of the multidrug transporter P-glycoprotein, Joint Meeting of the Austrian and German Pharmaceutical Societies, Innsbruck, Austria, September 20 - 23, 2011.
Computational Drug Design CS&E 887