List of Publication

 A)             List of Research Publications                                                                                           


Books / Chapters


Zaheer Ul-Haq and Reaz Uddin (2011). Structure Based 3D-QSAR Studies on Cholinesterase Inhibitors, Alzheimer’s Disease Pathogenesis-Core Concepts, Shifting Paradigms and Therapeutic Targets, Suzanne De La Monte (Ed.), ISBN: 978-953-307-690-4, InTech.


Reaz Uddin, Zaheer Ul-Haq, Pavel A Petukhov (2011). In Silico Modeling and Its Applications on Biomolecules, ISBN:- 3844328238, 9783844328233, LAP Lambert Academic Publishing


Khuram Shahzad, Asifa Ahmed, Zaheer Ul-Haq (2010). Protein Structure Prediction and Molecular Dynamics Simulation, ISBN:- 3639300270, 9783639300277, VDM Verlag Dr. Mueller.




Research Papers 


Zaheer-ul-Haq, Naz A, Uddin R, Akhtar N. Development of 3D-QSAR Model of Tubulin Inhibitors using Rapid Overlay of Crystal Structures (ROCS) based Alignment. J Mol Recogn.

Wadood A, Ali SA, Lodhi MA, Zaheer-ul-Haq. A Novel Pharmacophore Model to Identify Leads for Simultaneous Inhibition of Anti-coagulation and Inflammatory Activities of Snake Venom Phospholipase A2. Chem Biol Drug Des.


Mesaik MA, Jabeen A, Halim SA, Begum A, Khalid AS, Asif M, Fatima B, Zaheer-ul-Haq, Choudhary MI. In Silico and In Vitro Immunomodulatory Studies on Compounds of Lindelofia stylosa. Chem Biol Drug Des.



45)     Zaheer-ul-Haq, Uddin R and Gul S, Optimization of Structure Based Virtual Screening Protocols against Thymidine Monophosphate Kinase Inhibitors as Antitubercular Agents, Mol. Inform. DOI:10.1002/minf.201100049

44)     Zaheer-ul-Haq, Khan W. Molecular and structural determinants of adamantyl susceptibility to HLA-DRs allelic variants: an in silico approach to understand the mechanism of MLEs. J Comput Aided Mol Des. 25(1):81-101.


43)      Zaheer-ul-Haq, Mahmood U, Reza S, Uddin R, Aleem M. Ligand-based 3D-QSAR studies of diaryl acyl-sulfonamide analogues as human umbilical vein endothelial cells inhibitors stimulated by VEGF. Chem Biol Drug Des. 77(4):288-94.


42)        Zaheer-ul-Haq, Uddin R, Wai LK, Wadood A, Lajis NH. Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors. J Mol Model. 17(5):1149-61. 

41)        Ansari FL, Kalsoom S, Zaheer-ul-Haq, Ali Z, Jabeen F. In silico studies on 2,3-dihydro-1,5-benzothiazepines as cholinesterase inhibitors. Med Chem Res. DOI 10.1007/s00044-011-9754-6.

40)       Lam KW, Uddin R, Liew CY, Tham CL, Israf DA, Syahida A, Rahman MBA, Zaheer-ul-Haq, Lajis NH. Synthesis and QSAR analysis of chalcone derivatives as nitric oxide inhibitory agent. Med Chem Res. pp 1-14.


39)      Khan KM, Ali M, Wadood A, Zaheer-ul-Haq, Khan M, Lodhi MA, Perveen S, Choudhary MI, Voelter W. Molecular Modeling-based Antioxidant Arylidene Barbiturates as Urease Inhibitors. J. Mol. Graph. Model., 30:153-6.

38)    Khan KM, Rahim F, Halim SA, Taha M, Khan M, Perveen S, Zaheer-ul-Haq, Mesaik MA, Choudhary MI. Synthesis of novel inhibitors of β-glucuronidase based on benzothiazole skeleton and study of their binding affinity by molecular docking. Bioorg Med Chem. 19(14):4286-94.


37)      Moin ST, Hofer TS, Sattar R, Zaheer-ul-Haq. Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field. Eur Biophys J. 40(6):715-26.


36)    Azam SS, Uddin R, Syed AAS, Zaheer-ul-Haq. Molecular docking studies of potent inhibitors of tyrosinase and α-glucosidase. Medicinal Chemistry Research, pp. 1-7




35)     Zaheer-ul-Haq, Khan W, Kalsoom S, Ansari FL. In silico modeling of the specific inhibitory potential of thiophene-2,3-dihydro-1,5-benzothiazepine against BChE in the formation of beta-amyloid plaques associated with Alzheimer's disease. Theor Biol Med Model. 16;7:22.


34)    Zaheer-ul-Haq, Halim SA, Uddin R, Madura JD. Benchmarking docking and scoring protocol for the identification of potential acetylcholinesterase inhibitors. J Mol Graph Model. 28(8):870-82.


33)     Zaheer-ul-Haq, Khan W, Zarina S, Sattar R, Moin ST. Template-based structure prediction and molecular dynamics simulation study of two mammalian Aspartyl-tRNA synthetases. J Mol Graph Model. 28(5):401-12.


32)      Mesaik MA, Halim SA, Zaheer-ul-Haq, Choudhary MI, Shahnaz S, Ayatollahi SA, Murad S, Ahmad A. Immunosuppressive activity of buxidin and E-buxenone from Buxus hyrcana. Chem Biol Drug Des. 75(3):310-7.


31)      Lam KW, Syahida A, Zaheer-ul-Haq, Abdul Rahman MB, Lajis NH. Synthesis and biological activity of oxadiazole and triazolothiadiazole derivatives as tyrosinase inhibitors. Bioorg Med Chem Lett. 20(12):3755-9.


30)     Khan I, Ali S, Hameed S, Rama NH, Hussain MT, Wadood A, Uddin R, Zaheer-ul-Haq, Khan A, Ali S, Choudhary MI. Synthesis, antioxidant activities and urease inhibition of some new 1,2,4-triazole and 1,3,4-thiadiazole derivatives. Eur J Med Chem. 45(11):5200-7.


29)     Khan KM, Wadood A, Ali M, Zia-Ullah, Zaheer-ul-Haq, Lodhi MA, Khan M, Perveen S, Choudhary MI. Identification of potent urease inhibitors via ligand- and structure-based virtual screening and in vitro assays. J Mol Graph Model. 28(8):792-8.


28)     Abid O, Babar TM, Ali FI, Ahmed S, Wadood A, Rama NH, Uddin R, Zaheer-ul-Haq, Khan A, Choudhary MI. Identification of novel urease inhibitors by high-throughput virtual and in vitro screening. ACS J Med Chem Lett. 1, 145-149.


27)     Azam SS, Zaheer-ul-Haq, Fatmi MQ. Classical and QM/MM MD simulations of sodium(I) and potassium(I) ions in aqueous solution., J Mol Liq. 153 (2-3), 95-100.




26)      Zaheer-ul-Haq, Mahmood U, Jehangir B. Ligand-based 3D-QSAR studies of physostigmine analogues as acetylcholinesterase inhibitors. Chem Biol Drug Des. 74(6):571-81.


25)      Zaheer-ul-Haq, Hadi H, Moin ST, Choudhary MI. Molecular dynamics simulation of Axillaridine-A: a potent natural cholinesterase inhibitor. J Enzyme Inhib Med Chem. 24(5):1101-5.


24)      Zaheer-ul-Haq, Iqbal S. Receptor-based 3D-QSAR study for recognizing true binding mode of mercaptoacyldipeptides at the active site of neutral endopeptidase. Med Chem. 5(1):50-65.


23)       Zaheer-ul-Haq, Wadood A, Uddin R. CoMFA and CoMSIA 3D-QSAR analysis on hydroxamic acid derivatives as urease inhibitors. J Enzyme Inhib Med Chem. 24(1):272-8.


22)       Zaheer-ul-Haq, Wadood A. Prediction of Binding Affinities for Hydroxamic Acid Derivatives as Urease Inhibitors by Molecular Docking and 3D-QSAR Studies. Lett Drug Des Dicov. 6, 93-100.


21)       Ansari FL, Wadood A, Ullah A, Iftikhar F, Zaheer-ul-Haq. In silico studies of urease inhibitors to explore ligand-enzyme interactions. J Enzyme Inhib Med Chem. 24(1):151-6.


20)     Hussain S, Gaffney J, Ahmed N, Slevin M, Choudhary MI, Ahmad VU, Zaheer-ul-Haq, Abbasi MA. An investigation of the kinetic and anti-angiogenic properties of plant glycoside inhibitors of thymidine phosphorylase, Journal of Asian Natural Products Research, 11: 2, 159-167.




19)      Zaheer-ul-Haq, Uddin R, Yuan H, Petukhov PA, Choudhary MI, Madura JD. Receptor-based modeling and 3D-QSAR for a quantitative production of the butyrylcholinesterase inhibitors based on genetic algorithm. J Chem Inf Model. 48(5):1092-103.


18)      Zaheer-ul-Haq, Lodhi MA, Ahmad Nawaz S, Iqbal S, Khan KM, Rode BM, Rahman AU, Choudhary MI. 3D-QSAR CoMFA studies on bis-coumarine analogues as urease inhibitors: a strategic design in anti-urease agents. Bioorg Med Chem. 16(6):3456-61.




17)     Zaheer-ul-Haq, Dalal P, Aronson NN Jr, Madura JD. Family 18 chitolectins: Comparison of MGP40 and HUMGP39. Biochem Biophys Res Commun. 359(2):221-6.


16)     Choudhary AMA, Akhtar N, Zaheer-ul-Haq, Haleem MA. Computer Aided Drug Design of NF-033 for Aids Treatment. Int J Biol Biotech. 4, 335-346.




15)     Khan KM, Ullah Z, Lodhi MA, Ali M, Choudhary MI, Rahman AU, Zaheer-ul-Haq. Successful computer guided planned synthesis of (4R)-thiazolidine carboxylic acid and its 2-substituted analogues as urease inhibitors. Mol Divers. 10(2):223-31.


14)       Mesaik MA, Zaheer-ul-Haq, Murad S, Ismail Z, Abdullah NR, Gill HK, Rahman AU, Yousaf M, Siddiqui RA, Ahmad A, Choudhary MI. Biological and molecular docking studies on coagulin-H: Human IL-2 novel natural inhibitor. Mol Immunol. 43(11):1855-63.




13)       Choudhary MI, Nawaz SA, Zaheer-ul-Haq, Lodhi MA, Ghayur MN, Jalil S, Riaz N, Yousuf S, Malik A, Gilani AH, Rahman AU. Withanolides, a new class of natural cholinesterase inhibitors with calcium antagonistic properties. Biochem Biophys Res Commun. 334(1):276-87.

12)       Choudhary MI, Nawaz SA, Zaheer-ul-Haq, Azim MK, Ghayur MN, Lodhi MA, Jalil S, Khalid A, Ahmed A, Rode BM, Rahman AU, Gilani AU, Ahmad VU. Juliflorine: a potent natural peripheral anionic-site-binding inhibitor of acetylcholinesterase with calcium-channel blocking potential, a leading candidate for Alzheimer's disease therapy. Biochem Biophys Res Commun. 332(4):1171-7.


11)     Giliani AU, Ghayur MN, Khalid A, Zaheer-ul-Haq, Choudhary MI, Rahman AU. Presence of antispasmodic, antidiarrheal, antisecretory, calcium antagonist and acetylcholinesterase inhibitory steroidal alkaloids in Sarcococca saligna. Planta Med. 71(2):120-5.




10)     Khalid A, Zaheer-ul-Haq, Ghayur MN, Feroz F, Rahman AU, Gilani AH, Choudhary MI. Cholinesterase inhibitory and spasmolytic potential of steroidal alkaloids. J Steroid Biochem Mol Biol. 92(5):477-84.


9)     Rahman AU, Feroz F, Naeem I, Zaheer-ul-Haq, Nawaz SA, Khan N, Khan MR, Choudhary MI. New pregnane-type steroidal alkaloids from Sarcocca saligna and their cholinesterase inhibitory activity. Steroids. 69(11-12):735-41.


8)      Khalid A, Zaheer-ul-Haq, Anjum S, Khan MR, Rahman AU, Choudhary MI. Kinetics and structure-activity relationship studies on pregnane-type steroidal alkaloids that inhibit cholinesterases. Bioorg Med Chem. 12(9):1995-2003.


7)       Rahman AU, Zaheer-ul-Haq, Feroz F, Khalid A, Nawaz SA, Khan MR, Choudhary MI. New Cholinesterase Inhibiting Steroidal Alkaloids from Sarcococca saligna, Helv. Chim. Acta, 87, 439-48.


6)       Anjum S, Rahaman AU, Choudhary MI, Khalid A, Zaheer-ul-Haq, Feroz F. Interesting SAR studies of pregnane alkaloids isolated from genus Sarcococca against cholinesterase enzymes, Iranian Journal of Pharmaceutical Res., 2:16.




5)     Zaheer-ul-Haq, Wellenzohn B, Tonmunphean S, Khalid A, Choudhary MI, Rode BM. 3D-QSAR studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA). Bioorg Med Chem Lett. 13(24):4375-80.

4)       Zaheer-ul-Haq, Wellenzohn B, Liedl KR, Rode BM. Molecular docking studies of natural cholinesterase-inhibiting steroidal alkaloids from Sarcococca saligna. J Med Chem. 46(23):5087-90.


3)     Ghayur MN, Gilani AH, Khalid A, Choudhary MI, Zaheer-ul-Haq, Kalauni SK, Rahman AU. The Presence of Calcium Channel Blocking and Acetylcholinesterase Inhibitory Constituents in Sarcococca saligna. FASEB J. 17: A238.


2)     Rahman AU, Feroz F, Zaheer-ul-Haq, Nawaz SA, Khan MR, Choudhary MI. New steroidal alkaloids from Sarcococca saligna. Nat Prod Res. 17(4):235-41.




1)     Rahman AU, Zaheer-ul-Haq, Khalid A, Anjum S, Khan MR, Choudhary MI. Pregnane-type Steroidal Alkaloids of Sarcococca saligna: A New class of Cholinesterases Inhibitors. Helv. Chim. Acta, 85, 678-688.


In Preparation

Zaheer-ul-Haq, Uzma Mahmood and Rabia Sattar, Comparative Molecular Modeling Study of Butyrylcholinesterase, Protein & Peptide Lett.

Khan, K. M., Nida Ambreen, Sobia Ahsan Halim, Zaheer-ul-Haq, Wadood, A., Khan, A., Naureen, S., Rasheed, S., Chaudhary, M. I. and Atta-ur-Rahman, Structure-Based Design, Synthesis and Biological Evaluation of Selective ß-Glucuronidase Inhibitors.

Zaheer-ul-Haq, Moin, S. T., Khan, K. M. and Choudhary, M. I., Exploring Binding Patterns of Piperidines on Cholinesterase: A Molecular Dynamics Study,

Zaheer-ul-Haq and Sadaf Iqbal, Computational Insights into the Structural Features of XCE Enzyme Through Homology Modeling, MD Simulations, and Docking Studies: A Comparison With ECE-1

Asaad Khalid, Waqas Uddin, Zaheer-ul-Haq, Azim, M. K., Azizuddin, Atta-ur-Rahman and M. I. Choudhary, Experimental and Theoretical Investigations of Mechanism of Cholinesterases Inhibition by Natural Coumarins

Atta-ur-Rahman, M. Nadeem Akhtar, Waqasuddin Khan, Zaheer-ul-Haq, M. I. Choudhary, Sarfraz A. Nawaz, Yoshisuke Tsuda and Bilge Sener, Bioassay-guided Isolation and Structural Insight of Butyrylcholinesterase Inhibitor from Fritilaria imperialis, Chemistry and Biodiversity


B) Abstracts in Scientific Meetings:                                                                                           





23) Zaheer-ul-Haq and  Reaz Uddin, 3D-QSAR Study of Steroidal Alkaloid Analogues as Inhibitors of Butyrylcholinesterase, 233rd ACS National Meeting, held in Chicago, IL, March 25-28.

22) Zaheer-ul-Haq and Sobia  Ahsan, Modeling Aided Lead Design of Cytokine Inhibitors, 1st International Workshop-cum-Training Course on Molecular Medicine and Drug Research held in Dr. Panjwani Center For Molecular Medicine & Drug Research, University Of Karachi, on  January 16-30.

21)    Zaheer-ul-Haq and Abdul-Wadood, Prediction of Binding Affinities for Hydroxamic Acid Derivatives as Urease Inhibitors by Molecular Docking and 3D-QSAR Studies,  1st International Workshop-cum-Training Course on Molecular Medicine and Drug Research held in Dr. Panjwani Center For Molecular Medicine & Drug Research, University Of Karachi, on  January 16-30.

20)    Afshan Naz, Naheed Akhter and Zaheer-ul-Haq, Comparative Molecular Docking Studies on CombretastatinsA-4 Analogues of Microtubule Inhibitors, 1st International Workshop-cum-Training Course on Molecular Medicine and Drug Research held in Dr. Panjwani Center For Molecular Medicine & Drug Research, University Of Karachi, on  January 16 - 30.

19)    Uzma Mahmood, Rabia Sattar and Zaheer-ul-Haq,  1st International Workshop-cum-Training Course on Molecular Medicine and Drug Research held in Dr. Panjwani Center For Molecular Medicine & Drug Research, University Of Karachi, on  January 16 - 30.



18)    Zaheer-ul-Haq, M. Arif Lodhi and M. Iqbal Choudhary, Insights into the Metal Chelating Mechanism in Biscoumerine Interaction Using Molecular Docking Simulation and Comparative Field Analysis, “20th "Darmstadt" Molecular Modeling Workshop” Computer-Chemie-Centrum, Erlangen, Germany, May 23 – 24.

17)    Zaheer-ul-Haq, and M. Iqbal Choudhary, The Role of Computational Chemistry in the Process of Drug Discovery, 6th International & 16th National Chemistry Conference, held in Bahauddin Zakariya University, Multan on April 6-8.

16)     Sajjad Hussain, Nessar Ahmed, Zaheer-ul-Haq, M. Iqbal Choudhary and Mark Slevin, Identification and characterization of natural products as anti-angiogenic drug candidates. Manchester Metropolitan University, Research Institute for Health & Social Change (RIHSC) 2006 Annual Conference, July 3.



15)    Zaheer-ul-Haq, Asaad Khalid and M. Iqbal Choudhary, Comparative Molecular Field Analysis (CoMFA) of Natural Cholinesterase-Inhibiting Steroidal Alkaloids, 2nd International Conference of the Division of Pharmaceutical and Drug Industry” held in Cairo, Egypt on March 6-10.



14)    Zaheer-ul-Haq, Khalid, A., Choudhary, M. I. and Atta-ur-Rahman, The Importance of Computational Chemistry in Drug Design: A CoMFA Approach to Steroidal Alkaloids Cholinesterase Inhibitors, 4th International & 14th National Chemistry Conference, The Chemical Society of Pakistan, May 16-18.

13)    Gilani, A. H., Ghayur, M. N., Zaheer-ul-Haq, Atta-ur-Rahman, Cardiovascular tone Modulartory Action of Sarcococca saligna, Spring 2004 Meeting, Hulme Hall, University of Manchester, British Society for Cardiovascular Research.

12) Zaheer-ul-Haq, Wellenzohn, B., Tonmunphean, S., Khalid, A., Choudhary, M. I. and Rode, B. M. 3D-QSAR Studies on Natural Acetyl-cholinesterase Inhibitors of Sarcococca saligna by Comparative Molecular Field Analysis (CoMFA). 9th International Symposium on Natural Product Chemistry, Karachi, Pakistan, Jan. 10-13.

11) Khalid, Zaheer-ul-Haq, M. N. Ghayur, Atta-ur-Rahman, A. H. Gilani and M. I. Choudhary, Structural Basis of Acetylcholinesterase Inhibition by Steroidal Alkaloids,  9th International Symposium on Natural Product Chemistry, Karachi, Pakistan, Jan. 10-13.

10) F. Feroz, Atta-ur-Rahman, M.I. Choudhary, Zaheer-ul-Haq, S. A. Nawaz and M R. Khan, Structure Activity Relationship of Steroidal Alkaloids from Sarcococca saligna Against Acetyl- and Butyryl-Cholinesterase Enzyme, 9th International Symposium on Natural Product Chemistry, Karachi, Pakistan, Jan. 10-13.

9) M. N. Ghayur, M. Zain-ul-Sajadeen, A. H. Gilani, Zaheer-ul-Haq. S. K. Kalauni, A. Khalid, M.I. Choudhary, Atta-ur-Rahman, Antidiarrhoeal and Antisecretory Constituents in Sarcococca saligna, 9th International Symposium on Natural Product Chemistry, Karachi, Pakistan, Jan. 10-13.




8)    Zaheer-ul-Haq, Atta-ur-Rahman, M.I. Choudhary, A. Khalid, S. Anjum and M.R. Khan, New Acetylcholinesterase Inhibitors from Sarcococca saligna, 7th Euroasia Conference on Chemical Sciences, Karachi, Pakistan, March 9-12. [First prize winning poster].

7)    Khalid, M.I.  Choudhary, M.K. Azim, S. Parveen, Zaheer-ul-Haq, Atta-ur-Rahman and S.A.M. Ayatollahi, Kinetic and Molecular Docking Studies on New Natural Cholinesterase Inhibitors, 2nd International & 12th National Chemistry Conference, Jamshoro, Pakistan, Feb. 4-6.

6)    Atta-ur-Rahman, Zaheer-ul-Haq, A. Khalid, S. Anjum, M. R. Khan, and M. I. Choudhary, New Discoveries of Cholinesterase Inhibitors Studies from a Pakistani medicinal Plant, 2nd International and 12th National Chemistry Conference, University of Sindh, Jamshoro, Pakistan.

5)    S. Anjum, Zaheer-ul-Haq, Atta-ur-Rahman, M. I. Choudhary and S. Aziz, Quantitative Estimation of Bilirubin by Hig Performance Liquid Chromatography (HPLC), HPLC2002, Montreal, Canada, June.




4)   F. Feroz, Zaheer-ul-Haq, S. Anjum, Atta-ur-Rahman, and M.I. Choudhary, Synthetic Studies Towards Quinoxaline Derivatives and Rearrangement of Benzisoxazole System, 1st International and 11th National Chemistry Conference, Department of Chemistry, Peshawar, April 10 – 14.

3)   Zaheer-ul-Haq, Atta-ur-Rahman, M.I. Choudhary, S. Anjum, A. Khalid and M.R. Khan, Bioassay-Guided Isolation of New Class of Acetylcholinesterase Inhibitors from Sarcococca saligna, 1st International and 11th National Chemistry Conference, Department of Chemistry, Peshawar, April 10 – 14.




2)    Nuzhat Ahmed, Nazia Jalil, Zaheer-ul-Haq, Viqar-uddin Ahmad and Atta-ur-Rahman Commercially Important Products from Marine Bacteria: Marine Biotechnology, International Symposium on Marine Natural Products Chemistry, H.E.J. Research Institute of Chemistry University of Karachi.

1)    Zaheer-ul-Haq, Atta-ur-Rahman, M.I. Choudhary, S. Anjum and A. Khalid, Discovery of New Acetylcholinesterase Inhibitors from Sarcococca saligna, 8th International Symposium on Natural Product Chemistry, Karachi, Pakistan, Jan. 18-22.