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Dr. Fouzia Malik
Assistant Professor
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
Tel : +92519085-5741

Physical Chemistry

Ph.D. in Physical Chemistry

  • ​Binding Studies of Drug-DNA complexes in the absence and presence of ascorbic acid and nicotinic acid utilizing Electrochemical, Spectroscopic, Molecular docking and Cell Culture Techniques.
  • Interaction studies of Anticancer drugs with DNA and Enzymes involves in DNA replication using molecular and cellular level methods.
  • Spectroscopic studies of Flavonoid-DNA binding and evaluation of thermodynamic parameters.


  • Hummera Rafique , Aamer saeed, Fouzia Perveen "Anti-HIV Screening and Molecular Docking Studies of Benzothiazolyl Thioureas" Lat. Am. J. Pharm. 36 (5): 918-23 (2017)
  • N. Arshad, F. Perveen  "Synthesis, characterization of amide substituted dexibuprofen derivatives and their spectral, voltammetric and docking investigations for DNA binding interactions" J. Photochemistry and Photobiology, doi: 10.1016/j.jphotobiol.2017.02.021.
  • Nasima Arshad, Fouzia Perveen, "Spectroscopic, molecular docking and structural activity studies of (E)- N0 -(substituted benzylidene/methylene) isonicotinohydrazide derivatives for DNA binding and their biological screening" Journal of Molecular Structure 1139 (2017) 371-380
  • Muhammad Naveed Zafar, Fouzia Perveen et al, "Synthesis, characterization, DNA-Binding, enzyme inhibition and antioxidant studies of new N-methylated derivatives of pyridinium amine", Journal of Molecular Structure 1137 (2017) 84-96
  • Perveen F*. et al, “Investigation of Interaction between NSAID’s and Antihypertensive Drugs Using Computational Techniques” Proceeding of The 5th National and International Academic Conference 2016 : 24-26 April 2016 , Yala Rajabhat University, Thailand, 1073-1077.
  • Fouzia Perveen et al; Crystal Structure Analysis, Biological Evaluation by Docking and DFT Studies of a Novel Schiff Base, J.Chem.Soc.Pak., 38, (2016) 150-156
  • Fouzia Perveen et al, “Anticancer drugs interactions in the absence and presence of ascorbic acid” Kasmera Revista. 43 (1) (2015), 296-324.
  • Fouzia Perveen et al, "Pharmacodynamic Interaction studies of Antineoplastic Drugs with DNA and Enzymes Involved in DNA Replication utilizing Molecular and Cellular Level Methods 45th IUPAC World Chemistry Congress  2015, Busan, Korea".
  • Aamer Saeed, Fouzia Perveen et al, "Synthesis, Structure and Quantum Mechanical Calculations of Methyl 2-(5-((quinolin-8-yloxy)- methyl)-1,3,4-oxadiazol-2-ylthio)-acetate". Chinese Journal of Structural Chemistry .03 (2015) 858-870.
  • F. Perveen et al. "Synthesis, characterization and biological evaluation of ferrocenebased poly(azomethene)esters".Journal of Organometallic Chemistry 779 (2015) 91-99
  • F. Perveen et al “Investigations of drug–DNA interactions using molecular docking, cyclic voltammetry and UV–Vis spectroscopy”. J. Molecular structure, 1004 (2011) 67-73.
  • N. K. Jaunjua, A. Shaheen, A. Yaqub, F. Perveen, L.A. Ba. “Flavonoid–DNA binding studies and thermodynamic parameters”,  Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. A (2011)1600-1604.
  • F. Perveen et al. “Electrochemical, Spectroscopic and Molecular Docking studies of anticancer Organogermalactones”.International Research Journal of Pharmaceuticals. 01 (2011) 01-08.
  • Jaweria Ambreen, Fouzia Perveen et al'. International Journal of Asian Academic Research Associates, . "Experimental and theoretical studies on DNA binding Affinities of Benzylidene acetophenone and its derivatives". International Journal of Asian Academic Research Associates.19 (2014) 648-671.
  • Research Students

    MS Students
  •  Sonia Kanwal, BatchV.  Thesis Title “Density Functional Theory studies on the geometry and electronic properties of anticancer drugs, DNA Base Pairs and their complexes”
  • Ayesha Yaqoob, BatchV. Thesis Title “Theoretical Studies on the Carcinogenic Activity of
    Organic Compounds and their interactions with DNA base pairs"
  • Zunaira Rauf   (Master Student,, - graduated on Sep 2015),  ), thesis title “Investigation of Interaction of Antihypertensive Drugs with Non- Steroidal Anti-Inflammatory Drugs Using Computational Techniques

  • “Binding Studies of drug-DNA complexes in the absence and presence of antioxidants utilizing Electrochemical, Spectroscopic, Molecular Docking and Cell Culture Techniques” 12th Eurasia12 conference on chemical sciences, Corfu, Greece in April 16-21, 2012.
  • “Drug-DNA interaction studies of potential anticancer drugs using Electrochemical, Spectroscopic, and Viscometric Methodes “, (AEFA-200/10). 9th International and 21th National Chemistry Conference, 14-16th March 2011,Karachi.
  • Drug-DNA interaction studies of standard and potential anticancer drugs using Electrochemical, Spectroscopic, Viscometric and Molecular Docking Methodes. 11th Eurasia Chemistry conference on chemical sciences.6-10 October, 2010 Dead Sea Jorden.
  • “Electrochemical and Spectrophotometric studies of Ferrocenyl Chalcones with DNA”, 6th International and 16th National Chemistry Conference, University of Khairpur,. Khairpur,2008
  • “Interaction of Some Standard and Potential Anticancer drugs with DNA using Cyclic Voltammetry and UV-Vis Spectroscopy”;IBCAST international bhurban conference on applied sciences and technology, National Centre for Physics, Quaid-i-Azam University Islamabad, 2009
  • “Prediction of Interacting Modes of Anticancerous Drugs  with ds.DNA  using Cyclic Voltammetric, UV-Vis Spectrophotometric and Molecular-Docking Techniques”. "8th International and 20th National Chemistry Conference, Quaid-i-Azam University Islamabad, Feb 2010.
  • “Drug-DNA interaction studies of standard and potential anticancer drugs using Electrochemical, Spectroscopic, Viscometric and Molecular Docking Methodes”. Abstract accepted in 11th Eurasia conference on chemical sciences, 6-10 oct 2010. The Dead Sea,Jorden.
  • Distinctions

  • IUPAC National Representative Division Committee-I, 2016-2017.
  • Selected as IUPAC delegates by Chemical Society of Pakistan (CSP) as National Representative in 48th IUPAC General Assembly Meeting and 45th  IUPAC conference at Busan, Korea 2015
  • 1st Prize in poster competition from Quaid-i-Azam University Islamabad in Seminar on the Frontiers of Chemistry and First Chemistry Alumni meeting-   2008
  • Award of HEC fellowship under NRPU research project # 20-928/R & D/07---2007
  • Best performance prize in Molecular Docking from Dr. Pinjwani Centre, University of Karachi, Karachi---2006.


  • International Union of Pure and Applied Chemistry
  • Chemical Society of Pakistan
  • Projects and Papers Reviewed

  • Project titled “Poly(propylene carbonate)/exfoliated graphite nanocomposites: Selective adsorbent for the extraction and detection of gold (III)” Project No. CEAMR-SG-7-435, King Abdul Aziz University, Kingdom of Saudi Arabia.
  • Manuscript titled “Structural Optimization of a Wearable deep body thermometer: From theoretical Simulations to experimental verification” Journal of sensors, Hindawi Publishing Corporation



  • Quantum Chemistry CSE-884
  • Chemical kinetics and Reaction Dynamic CSE-871
  • Concepts in Supramolecular Chemistry CSE-917
  • Modeling Polymeric Materials CSE-918