School of Pharmaceutical Sciences, Universiti Sains Malaysia

Habibah A Wahab

Habibah A. Wahab, Prof. Dr.
B.Sc. (Liverpool)
M.Sc., Ph.D. (London)
J02 Room 113
School of Pharmaceutical Sciences
Tel : 604-6577888 Ext. 2228
Email :



Pharmaceutical Technology

Research Interest

  • Computer Aided Drug Design
  • Nanodelivery

We are particularly interested in applying the tools and technologies in computer aided drug design towards the discovery of novel chemotherapeutic against influenza and dengue as well as obesity and ageing-related disease. Most of our drug design work, centred on the utilisation of natural products as scaffold for drug discovery using Natural Product Discovery System ( database developed by our research group. In addition, we use extensive molecular modelling technique to unravel the mechanisms of actions of drugs and their molecular targets.

In nanodelivery, we currently secured a substantial grant for the development of nanoformulation of anti-cancer drug for lung cancer.


Biopharmaceutic studies, design and development of Novel Drug Delivery Systems.


I have been appointed as Project Monitoring Team for many projects under Ministry of Science, Technology and Innovation as well as involved in consultancy projects for Biotropics, InvestPenang, IIUM etc.

Selected Publication

(*corresponding/co-corresponding author)


  1. Kamarulzaman, E. E.; Vanderesse, R.; Gazzali, A. M.; Barberi-Heyob, M.; Boura, C.; Frochot, C.; Shawkataly, O.; Aubry, A.; Wahab, H. A.* Molecular modelling, synthesis and biological evaluation of peptide inhibitors as anti-angiogenic agent targeting neuropilin-1 for anticancer application. J Biomol Struct Dyn 2017, 35, 26-45.
  2. Gazzali, AM, Colombeau, L, Arnoux, P, Wahab, HA, Frochot, C, Vanderesse, R, and Acherar, S. Synthesis of mono-, di- and triporphyrin building blocks by click chemistry for photodynamic therapy application. Tetrahedron, 73(5), 532-541.


  1. Hariono, M.; Abdullah, N.; Damodaran, K. V.; Kamarulzaman, E. E.; Mohamed, N.; Hassan, S. S.; Shamsuddin, S.; Wahab, H. A*. Potential New H1N1 Neuraminidase Inhibitors from Ferulic Acid and Vanillin: Molecular Modelling, Synthesis and in Vitro Assay. Sci Rep 2016, 6, 38692.
  2. Yusuf, M.; Mohamed, N.; Mohamad, S.; Janezic, D.; Damodaran, K. V.; Wahab, H. A.* H274Y's Effect on Oseltamivir Resistance: What Happens Before the Drug Enters the Binding Site. J Chem Inf Model 2016, 56, 82-100.
  3. Sharma, G.; Kumar, S. V.; Wahab, H. A.* Molecular docking, synthesis, and biological evaluation of naphthoquinone as potential novel scaffold for H5N1 neuraminidase inhibition. J Biomol Struct Dyn 2016, 1-25.
  4. Imran, S.; Taha, M.; Ismail, N. H.; Kashif, S. M.; Rahim, F.; Jamil, W.; Wahab, H.; Khan, K. M. Synthesis, In vitro and Docking Studies of New Flavone Ethers as alpha-Glucosidase Inhibitors. Chem Biol Drug Des 2016, 87, 361-73.
  5. Mohseni, J.; Al-Najjar, B. O.; Wahab, H. A.; Zabidi-Hussin, Z. A.; Sasongko, T. H. Transcript, methylation and molecular docking analyses of the effects of HDAC inhibitors, SAHA and Dacinostat, on SMN2 expression in fibroblasts of SMA patients. J Hum Genet 2016, 61, 823-30.
  6. Tay, Y. L.; Teah, Y. F.; Chong, Y. M.; Jamil, M. F.; Kollert, S.; Adenan, M. I.; Wahab, H. A.; Doring, F.; Wischmeyer, E.; Tan, M. L. Mitragynine and its potential blocking effects on specific cardiac potassium channels. Toxicol Appl Pharmacol 2016, 305, 22-39.
  7. Marzieh Yaeghoobi, Neni Frimayanti, Chin Fei Chee, Kusaira K Ikram, Belal O Najjar, Sharifuddin M Zain, Zanariah Abdullah, Habibah A Wahab, Noorsaadah Abd Rahman, QSAR, in silico docking and in vitro evaluation of chalcone derivatives as potential inhibitors for H1N1 virus neuraminidase, Med Chem Res., 2016


  1. Ikram, N. K. K.; Durrant, J. D.; Muchtaridi, M.; Zalaludin, A. S.; Purwitasari, N.; Mohamed, N.; Rahim, A. S. A.; Lam, C. K.; Normi, Y. M.; Abd Rahman, N.; Amaro, R. E.; Wahab, H*. A. A Virtual Screening Approach For Identifying Plants with Anti H5N1 Neuraminidase Activity. J Chem Inf Model 2015, 55, 308-316.
  2. Lee, Y. V.; Wahab, H. A.; Choong, Y. S. Potential Inhibitors for Isocitrate Lyase of Mycobacterium tuberculosis and Non-M. tuberculosis: A Summary. Biomed Res Int 2015.
  3. Imran, S.; Taha, M.; Ismail, N. H.; Kashif, S. M.; Rahim, F.; Jamil, W.; Hariono, M.; Yusuf, M.; Wahab, H. Synthesis of novel flavone hydrazones: in-vitro evaluation of alpha-glucosidase inhibition, QSAR analysis and docking studies. Eur J Med Chem 2015, 105, 156-70
  4. Yotmanee, P., Rungrotmongkol, T., Wichapong, K.  Choi, S. B., Wahab, H.A*., Kungwan, N. Hannongbua, S. Binding Specificity of Polypeptide Substrates in NS2B/NS3pro Serine Protease of Dengue Virus Type 2: A Molecular Dynamics Study, Journal of Molecular Graphics and Modelling, 2015, 60, 24-33


  1. Muchtaridi, M.; Yusuf, M.; Diantini, A.; Choi, S. B.; Al-Najjar, B. O.; Manurung, J. V.; Subarnas, A.; Achmad, T. H.; Wardhani, S. R.; Wahab, H. A*. Potential Activity of Fevicordin-A from Phaleria macrocarpa (Scheff) Boerl. Seeds as Estrogen Receptor Antagonist Based on Cytotoxicity and Molecular Modelling Studies. Int J Mol Sci 2014, 15, 7225-7249.
  2. Teh, B. A.; Choi, S. B.; Musa, N.; Ling, F. L.; Cun, S. T. W.; Salleh, A.; Najimudin, N.; Wahab, H. A.*; Normi, Y. M. Structure to function prediction of hypothetical protein KPN_00953 (Ycbk) from Klebsiella pneumoniae MGH 78578 highlights possible role in cell wall metabolism. Bmc Struct Biol 2014, 14.
  3. Choi, S. B.; Choong, Y. S.; Saito, A.; Wahab, H. A.; Najimudin, N.; Watanabe, N.; Osada, H.; Ong, E. B. B. In Silico Investigation of a HIV-1 Vpr Inhibitor Binding Site: Potential for Virtual Screening and anti-HIV Drug Design. Mol Inform 2014, 33, 742-748.
  4. Frimayanti, N.; Lee, V. S.; Zain, S. M.; Wahab, H. A.; Abd Rahman, N. 2D, 3D-QSAR, and pharmacophore studies on thiazolidine-4-carboxylic acid derivatives as neuraminidase inhibitors in H3N2 influenza virus. Med Chem Res 2014, 23, 1447-1453.
  5. Khaw, K. Y.; Choi, S. B.; Tan, S. C.; Wahab, H. A.; Chan, K. L.; Murugaiyah, V. Prenylated xanthones from mangosteen as promising cholinesterase inhibitors and their molecular docking studies. Phytomedicine 2014, 21, 1303-1309.


  1. Yusuf, M.; Konc, J.; Bing, C. S.; Konc, J. T.; Khairudin, N. B. A.; Janezic, D.; Wahab, H. A*. Structurally Conserved Binding Sites of Hemagglutinin as Targets for Influenza Drug and Vaccine Development. J Chem Inf Model 2013, 53, 2423-2436.
  2. Kia, Y.; Osman, H.; Kumar, R. S.; Murugaiyah, V.; Basiri, A.; Perumal, S.; Wahab, H. A.; Bing, C. S. Synthesis and discovery of novel piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent cholinesterase inhibitors. Bioorgan Med Chem 2013, 21, 1696-1707.
  3. Koe, X. F.; Lim, E. L.; Seah, T. C.; Amanah, A.; Wahab, H. A.; Adenan, M. I.; Sulaiman, S. F.; Tan, M. L. Evaluation of in vitro cytochrome P450 induction and inhibition activity of deoxyelephantopin, a sesquiterpene lactone from Elephantopus scaber L. Food Chem Toxicol 2013, 60, 98-108.
  4. Lim, E. L.; Seah, T. C.; Koe, X. F.; Wahab, H. A.; Adenan, M. I.; Jamil, M. F. A.; Majid, M. I. A.; Tan, M. L. In vitro evaluation of cytochrome P450 induction and the inhibition potential of mitragynine, a stimulant alkaloid. Toxicol in Vitro 2013, 27, 812-824.
  5. Low, B. S.; Choi, S. B.; Wahab, H. A.; Das, P. K.; Chan, K. L. Eurycomanone, the major quassinoid in Eurycoma longifolia root extract increases spermatogenesis by inhibiting the activity of phosphodiesterase and aromatase in steroidogenesis. J Ethnopharmacol 2013, 149, 201-207.


  1. Abdallah, H. H.; Mavri, J.; Repic, M.; Lee, V. S.; Wahab, H. A*. Chemical Reaction of Soybean Flavonoids with DNA: A Computational Study Using the Implicit Solvent Model. Int J Mol Sci 2012, 13, 1269-1283.
  2. Al-Najjar, B. O.; Muhammad, T. S. T.; Wahab, H. A.*; Rosli, M. M.; Fun, H. K. 4-(3-Methylbenzenesulfonamido)phenyl 3-methylbenzenesulfonate. Acta Crystallogr E 2012, 68, O258-U1452.
  3. Wong, M. T.; Choi, S. B.; Kuan, C. S.; Chua, S. L.; Chang, C. H.; Normi, Y. M.; Too, W. C. S.; Wahab, H. A.*; Few, L. L. Structural Modeling and Biochemical Characterization of Recombinant KPN_02809, a Zinc-Dependent Metalloprotease from Klebsiella pneumoniae MGH 78578. Int J Mol Sci 2012, 13, 901-917.
  4. Chong, S. X.; Wahab, H. A.; Abdallah, H. H. Theoretical investigation into the likely reaction mechanisms of benzyl alcohol with dimethyl carbonate over a faujasite zeolite catalyst. Comp Mater Sci 2012, 55, 217-227.
  5. Hariono, M.; Ngah, N.; Wahab, H. A.; Rahim, A. S. A. 2-Bromo-4-(3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl)-6-methoxyphenol. Acta Crystallogr E 2012, 68, O35-+.
  6. Helal, M. H.; Al-Mudaris, Z. A.; Al-Douh, M. H.; Osman, H.; Wahab, H. A.; Alnajjar, B. O.; Abdallah, H. H.; Majid, A. M. S. A. Diaminobenzene schiff base, a novel class of DNA minor groove binder. Int J Oncol 2012, 41, 504-510.


  1. Al-Najjar, B. O.; Wahab, H. A.*; Muhammad, T. S. T.; Shu-Chien, A. C.; Noruddin, N. A. A.; Taha, M. O. Discovery of new nanomolar peroxisome proliferator-activated receptor gamma activators via elaborate ligand-based modeling. Eur J Med Chem 2011, 46, 2513-2529. (Q1, IF=3.346)
  2. Choi, S. B.; Normi, Y. M.; Wahab, H. A*. Revealing the functionality of hypothetical protein KPN00728 from Klebsiella pneumoniae MGH78578: molecular dynamics simulation approaches. Bmc Bioinformatics 2011, 12.
  3. Choong, Y. S.; Wahab, H. A*. Effects of Enoyl-Acyl Protein Carrier Reductase Mutations on Physiochemical Interactions with Isoniazid: Molecular Dynamics Simulation. Int J Electrochem Sc 2011, 6, 4032-4047.
  4. Kuan, C. S.; Wong, M. T.; Choi, S. B.; Chang, C. C.; Yee, Y. H.; Wahab, H. A.*; Normi, Y. M.; Ling, W. C. S. T.; Few, L. L. Klebsiella pneumoniae yggG Gene Product: A Zinc-Dependent Metalloprotease. Int J Mol Sci 2011, 12, 4441-4455.
  5. Sinha, S.; Osman, H.; Wahab, H. A.*; Hemamalini, M.; Fun, H. K. 3-Hydroxy-2-(4-methoxybenzenesulfonamido)butanoic acid. Acta Crystallogr E 2011, 67, O3275-U579.
  6. Sinha, S.; Osman, H.; Wahab, H. A.*; Hemamalini, M.; Fun, H. K. 4-Methyl-2-oxo-2H-chromen-7-yl 4-methoxybenzenesulfonate. Acta Crystallogr E 2011, 67, O3457-U382
  7. Mohamad, S.; Zin, N. M.; Wahab, H. A.; Ibrahim, P.; Sulaiman, S. F.; Zahariluddin, A. S. M.; Noor, S. S. M. Antituberculosis potential of some ethnobotanically selected Malaysian plants. J Ethnopharmacol 2011, 133, 1021-1026.
  8. Tran, L.; Choi, S. B.; Al-Najjar, B. O.; Yusuf, M.; Wahab, H. A.; Le, L. Discovery of Potential M2 Channel Inhibitors Based on the Amantadine Scaffold via Virtual Screening and Pharmacophore Modeling. Molecules 2011, 16, 10227-10255.
  9. Al-Dajani, M. T. M.; Wahab, H. A.; Shamsuddin, S.; Hemamalini, M.; Fun, H. K. N,N '-(Ethane-1,2-diyl)bis(4-chlorobenzenesulfonamide). Acta Crystallogr E 2011, 67, O2241-U1801.

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