Faculty Ishrat Jabeen

ISHRAT JABEEN

HOD Computational Sciences
  • Research Centre for Modelling & Simulation
  • Doctoral
Summary

Academic Background
PhD (MEDICINAL CHEMISTRY) Doctoral Universität Vienna August 11, 2008 - February 27, 2012
M.Phil (MEDICINAL CHEMISTRY) Masters University of Agriculture Faisalabad September 01, 2005 - August 01, 2007
M.Sc (CHEMISTRY) Masters University of Agriculture Faisalabad August 04, 2003 - June 13, 2005
Publications
Biological Regulatory Network (BRN) Analysis and Molecular Docking Simulations to Probe the Modulation of IP3R Mediated Ca2+ Signaling in Cancer December 29, 2020 Humaira Ismatullah, Ishrat Jabeen, Muhammad Tariq Saeed Genes - Volume 12(1), Article Number 34
Molecular Dynamic Simulations to Probe Stereoselectivity of Tiagabine Binding with Human GAT1 October 16, 2020 Sadia Zafar, Ishrat Jabeen Molecules - Volume 25(20), Article Number 4745
Lipophilic Metabolic Efficiency (LipMetE) and Drug Efficiency Indices to Explore the Metabolic Properties of the Substrates of Selected Cytochrome P450 Isoforms January 01, 2020 Yusra Sajid Kiani, Ishrat Jabeen ACS Omega - Volume 5(1), Pages 179-188
Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors September 10, 2019 Yusra Sajid Kiani, Kara E. Ranaghan, Ishrat Jabeen, Adrian J. Mulholland International Journal of Molecular Sciences - Volume 20, Issue 18, Article Number 4468
Molecular Docking Guided Grid-Independent Descriptor Analysis to Probe the Impact of Water Molecules on Conformational Changes of hERG Inhibitors in Drug Trapping Phenomenon September 01, 2019 Saba Munawar, Jamie I. Vandenberg, Ishrat Jabeen International Journal of Molecular Sciences - Volume: 20, Issue: 14, Article Number: 3385
Exploring the Chemical Space of Cytochrome P450 Inhibitors Using Integrated Physicochemical Parameters, Drug Efficiency Metrics and Decision Tree Models May 24, 2019 Yusra Sajid Kiani, Ishrat Jabeen COMPUTATION - Volume 7, Issue 2
Structure-Based Pharmacophore Models to Probe Anticancer Activity of Inhibitors of Protein Kinase B-beta (PKB ß) March 01, 2019 Noreen Akhtar, Ishrat Jabeen, Nasir Jalal, Jon Antilla Chemical Biology & Drug Design - Volume 93(3), Pages 325-336
GRID-independent molecular descriptor analysis and molecular docking studies to mimic the binding hypothesis of γ-aminobutyric acid transporter 1 (GAT1) inhibitors January 31, 2019 Sadia Zafar, Ishrat Jabeen PeerJ - Volume 7, Article no e6283
Modeling and Simulation of hGAT1: A Mechanistic Investigation of the GABA Transport Process January 01, 2019 Sadia Zafar, Megin E. Nguyen, Ramaiah Muthyala, Ishrat Jabeen, Yuk Y. Sham Computational and Structural Biotechnology Journal - Volume 17, Pages 61-69
Pharmacoinformatics Approach to Predict hERG Inhibition Potential of New Chemical Entities September 19, 2018 Saba Munawar, Monique J. Windley, Edwin G. Tse, Matthew H. Todd, Adam P. Hill, Jamie I. Vandenberg, Ishrat Jabeen Frontiers in Pharmacology - Vol.9:1035, online published on 19 Sep 2018
Experimentally Validated Pharmacoinformatics Approach to Predict hERG Inhibition Potential of New Chemical Entities September 19, 2018 Saba Munawar, Monique J. Windley, Edwin G. Tse, Matthew H. Todd, Adam P. Hill, Jamie I. Vandenberg, Ishrat Jabeen Frontiers in Pharmacology - Volume 9, Article Number 1035
Structure, Function, and Modulation of ?-Aminobutyric Acid Transporter 1 (GAT1) in Neurological Disorders: A Pharmacoinformatic Prospective September 11, 2018 Sadia Zafar, Ishrat Jabeen Frontiers in Chemistry - -
Structure, Function, and Modulation of gamma-Aminobutyric Acid Transporter 1 (GAT1) in Neurological Disorders: A Pharmacoinformatic Prospective September 11, 2018 Sadia Zafar , Ishrat Jabeen Frontiers in Chemistry - Volume:6, Article Number: 397
Pharmacoinformatic Approaches to Design Novel Inhibitors of Protein Kinase B Pathways in Cancer June 01, 2018 Noreen Akhtar, Ishrat Jabeen Current Cancer Drug Targets -
Pharmacophore modeling for identification of anti-IGF-1R drugs and in-vitro validation of fulvestrant as a potential inhibitor May 22, 2018 Samra Khalid, Rumeza Hanif, Ishrat Jabeen, Qaisar Mansoor, Muhammad Ismail PlosOne -
Structure-Function Mutational Analysis and Prediction of the Potential Impact of High Risk Non-Synonymous Single-Nucleotide Polymorphism on Poliovirus 2A Protease Stability Using Comprehensive Informatics Approaches May 01, 2018 Amna Younus, Saba Munawar, Muhammad Faraz Bhatti, Aqsa Ikram, Faryal Mehwish Awan, Ishrat Jabeen, Nasar Virk, Hussnain Ahmed Janjua, Muhammad Arshad Genes - Volume 9(5), Article Number 228
Structure function mutation analysis and prediction of the potential impact of high risk non-synonymous single nucleotide polymorphism on Poliovirus 2A protease stability using comprehensive proteomics approach April 26, 2018 Saba Munawar, Muhammad Faraz Bhatti, Aqsa Ikram, Faryal Mehwish Awan, Ishrat Jabeen, Nasar-um-Minullah, Hussnain Ahmed Janjua, Muhammad Arshad, Amna Younus Genes - Volume 9(5), Article Number 228
Molecular docking simulations and GRID-independent molecular descriptor (GRIND) analysis to probe stereoselective interactions of CYP3A4 inhibitors October 01, 2017 Sadia Mukhtar, Yusra Sajid Kiani, Ishrat Jabeen Medicinal Chemistry Research - Volume: 26 Issue: 10 Pages: 2322-2335
Grid-independent Descriptors (GRIND) Analysis and SAR Guided Molecular Docking Studies to Probe Selectivity Profiles of Inhibitors of Multidrug Resistance Transporters ABCB1 and ABCG2, February 06, 2017 Talha Shafi, Ishrat Jabeen Current Cancer Drug Targets - Volume 17, Number 2, Pages 177-190
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 December 30, 2016 Noreen Akhtar, Ishrat Jabeen PLoS ONE - Volume: 11 Issue: 12
In silico Strategies to Probe Stereoselective Interactions of Multidrug Resistant Transporter P-glycoprotein August 07, 2015 Ishrat Jabeen Letters in Drug Design & Discovery, ISSN:1570-1808, Vol.13, No.8, Pages 824-832, October 2016 - Volume 13, Issue 8, Pages 824-832
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, April 01, 2014 Zahida Parveen, Gerda Brunhofer, Ishrat Jabeen, Thomas Erker, Peter Chiba, Gerhard Ecker BIOORGANIC & MEDICINAL CHEMISTRY - Volume 22, Issue 7, Pages 2311-2319
2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3,4b][1,4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein February 12, 2013 Ishrat Jabeen, Penpun Wetwitayaklung , Peter Chiba, Manuel Pastor , Gerhard Ecker Journal of Computer-Aided Molecular Design - Volume 27, Issue 2, Pages 161-171
Structure−Activity Relationships, Ligand Efficiency, and Lipophilic Efficiency Profiles of Benzophenone-Type Inhibitors of the Multidrug Transporter P-Glycoprotein April 12, 2012 Ishrat Jabeen, Karin Pleban, Uwe Rinner, Peter Chiba, Gerhard Ecker Journal Of Medicinal Chemistry - Volume 55, Issue 7, Pages 3261-3273
Probing the stereoselectivity of P-glycoprotein—synthesis, biological activity and ligand docking studies of a set of enantiopure benzopyrano[3,4-b][1,4]oxazines March 01, 2011 Ishrat Jabeen, Penpun Wetwitayaklung, Freya Klepsch, Zahida Parveen, Peter Chiba, Gerhard Ecker Chemical Communications - Volume 7, Issue 9
Conferences