Dr. Rana Rehan Khalid


Designation: Assistant Professor

Email Address:  This e-mail address is being protected from spambots. You need JavaScript enabled to view it.  
Office Phone:  +92-051 9064-4066
Office: National Centre for BioInformatics, Quaid-i-Azam University, Islamabad 


PostDoc:  Albert Einstein College of Medicine, New York, USA.
Ph.D: COMSATS University Islamabad.
Fellowships: TUBITAK2216 Research Fellow (2019) Acibadem University Istanbul, Turkey. 
ERASMUS MUNDUS LEADERS Research Fellow (2018) University of Crete, Greece. 


My research interest lies in working on a range of projects related to structural and computational biology and their applications to drug discovery. We are focusing to unveil the queries regarding interdomain cross-talk of extracellular Immunoglobulin superfamily proteins which includes proven targets for the treatment of autoimmune diseases and cancer. We will leverage the current knowledge of protein binding pairs (for exp: IgSF: IgSF) to yield mutant molecules, with altered affinities and selectivities, for therapeutic applications (Biologics). We are also interested in pesticide/insecticide design for food security. A country like Pakistan, where agriculture is a major contributor to the economy (20% of GDP), and 61% of the population's occupation is linked to agriculture cannot bear a threat to food security.

  1. Khalid, RR., Maryam, A., Süleyman Selim Çınaroğlu, Siddiqi, AR* , Osman Ugur Sezerman b * (2021). A recursive molecular docking coupled with energybased pose-rescoring and MD simulations to identify hsGC βH-NOX allosteric activators for cardiovascular dysfunctions. Journal of Biomolecular Structure & Dynamics. IF-3.3
  2. Khalid, RR. Siddiqi, AR*., Efstratois Mylonas, Maryam, A., Michael Kokkinidis. (2020). Probing the Structural Dynamics of Catalytic Domain of Human Soluble Guanylate Cyclase. Nature Scientific Reports. IF-4.379
  3. Arooma Maryam, Khalid, RR., Abdul Rauf Siddiqi * ,a , Abdulilah ECE. (2020). E- Pharmacophore Based Virtual Screening for Identification of Dual Specific PDE5A and PDE3A Inhibitors as Potential Leads Against Cardiovascular Diseases. Journal of Biomolecular Structure & Dynamics. IF-3.3
  4. Arooma Maryama’b, Khalid, RR., Sundeep Chaitanya Vedithib,Abdulilah ECEc, Suleyman Selim Çınaroğlu d, Abdul Rauf Siddiqi* a, Tom L Blundell*b. (2020). Exploring the structural basis of conformational heterogeneity and autoinhibition of human cGMP-specific Protein Kinase Iα through computational modelling and biophysical approaches Journal of Computational and Structural Biotechnology, 17, 378-389. IF=7.27
  5. Khalid, RR, Maryam A, Fadouloglou,V, Siddiqi, AR, Zhang, Y (2019). Cryo-EM
    Density Map Fitting Driven In-Silico Structure of Human Soluble Guanylate Cyclase(hsGC) reveals functional aspects of inter-domain cross talk upon NO binding. Journal of
    Molecular Graphics and Modelling. IF =2.518
  6. Khalid, RR. Siddiqi, AR*., Efstratois Mylonas, Maryam, A., Michael Kokkinidis * (2019). Dynamic characterization of human Heme Nitric Oxide/Oxygen (HNOX) domain under the influence of gaseous ligands. MDPI International Journal of Molecular Sciences.20 (3), 698. IF=5.923
  7. Maryam, A, Blundell, TL, Siddiqi, AR, Khalid, RR, Alsulami, A, Pedro, T Rana Rehan Khalid, Vedithi, SC (Dec, 2018). The molecular organization of human cGMP specific phosphodiesterase 6 (PDE6): Structural implications of somatic mutations in cancer and retinitis pigmentosa. Journal of Computational and Structural Biology, 17, 378-389. IF=7.27
  8. Ul Qamar, M. T., Maryam, A 1a , Muneer, I., Xing, F., Anwar, F., Khan, FA... Khalid, R. R., Siddiqi, AR. Computational screening of medicinal plant phytochemicals to
    discover potent pan-serotype inhibitors against dengue virus (2019). Nature Scientific Reports.9, 1433. IF-4.379
  9. Khalid, RR., Tahir ul Qamar, M., Maryam, A., Ashique, A., Anwar, F., H Geesi, M., & Siddiqi, A. (2018). Comparative Studies of the Dynamics Effects of BAY60-2770 and BAY58-2667 Binding with Human and Bacterial H-NOX Domains. Molecules, 23(9), 2141. IF=4.41
  10. Saleem, H.; Maryam, A.; Bokhari, S. A.; Ashiq, A.; Rauf, S. A.; Khalid, R. R.; Qureshi, F. A.; Siddiqi, A. R. (2018). Design, synthesis, characterization and computational docking studies of novel sulfonamide derivatives. EXCLI J. doi:10.17179/excli2017-886. IF-4.06
  11. Idrees, M.; Siddiq, A. R.; Ajmal, M.; Akram, M.; Khalid, R. R.; Hussain, A.; Qamar, R.; Bokhari, H. (2018). Decreased serum PON1 arylesterase activity in familial hypercholesterolemia patients with a mutated LDLR gene. Genet. Mol. Biol. doi:10.1590/1678-4685-gmb- 2016-0287.IF=1.57
  12. Arif, I.; Siddiqi, A.R.; Ahmed, H.; Afzal, M.I.; Umer, M.; Maryam, A.; Khalid, R.R.; Asif, S.; Afzal, M.S.; Shaheen, S.; Rauf, S.A.; Ozyalin, O and Simsek, S*. (2018). A computational structural analysis of functional attributes of hypodermin A and B proteins: A way forward for vaccine development. Pakistan journal of pharmaceutical sciences 31(6):2443-2451.IF- 0.562
  13. Maryam, A.; Aslam, S.; Saif, S.; Aslam, T.; Tusleem, T.; Qamar, M.T.; Abdullah, I.; Mushtaq, A.; Khalid, R. R.; Siddiqi, A.R. (2017). Statistical Analysis of Risk Factors Affecting the Prognosis of Biliary Atresia in Infants.  DOI: 10.26480/msp.02.2017.20.24.
  14. Ali, M.; Mehmood, M. A.; Hussain, K.; Sehar, U.; Khalid, R. R.; Iqbal, Z. Functional annotation of the cda1 gene from bacillus thuringiensis: Through homology modeling and molecular docking. Pakistan J. Life Soc. Sci. 2013, 11.2012.



 Not fully updated list in progress
Enrolled Students
  MPhil  PhD
1   1  


Producted Students
  MPhil  PhD