Grace Mugumbate

ORCID – orcid.org/0000-0002-2829-9425

1. Mugumbate, G., Mendes, V., Blaszczyk, M., Sabbah, M., Papadatos, G., Lelievre, J., Ballell, L., Barros, D., Abell, C., Blundell, T.L. and Overington, J.P., 2017. Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach. Frontiers in Pharmacology, 8, 681.
2. Mugumbate, G., Mendes, V., Blaszczyk, M., Sabbah, M., Papadatos, G., Lelievre, J., Ballell, L., Barros, D., Abell, C., Blundell, T.L. and Overington, J.P., 2017. Supplementary Information Target identification of Mycobacterium tuberculosis phenotypic hits using a concerted chemogenomic, biophysical and structural approach. Parameters, 44(47.2), pp.67-0.
3. Malhotra, S., Mugumbate, G., Blundell, T. L., & Higueruelo, A. P. (2017). ‘TIBLE: a web-based, freely accessible resource for small-molecule binding data for mycobacterial species.” Database, 2017(1).
4. Jonathan A. G. Cox, Grace Mugumbate, Laura Vela-Glez Del Peral, Monika Jankute, Katherine A. Abrahams, Peter Jervis, Stefan Jackenkroll, Arancha Perez, Carlos Alemparte, Jorge Esquivias, Joël Lelièvre, Fernando Ramon, David Barros, Lluis Ballell, Gurdyal S. Besra, (2016), Novel inhibitors of Mycobacterium tuberculosis GuaB2 identified by a target based high-throughput phenotypic screen, Scientific reports-Nature 6.
5. Mugumbate, G., & Overington, J. P. (2015). The relationship between target-class and the physicochemical properties of antibacterial drugs. J. Bioorg. Med. Chem., http://dx.doi.org/10.1016/j.bmc.2015.04.063
6. Mugumbate G, Abrahams KA, Cox JAG, Papadatos G, van Westen G, et al. (2015) Mycobacterial Dihydrofolate Reductase Inhibitors Identified Using Chemogenomic Methods and In Vitro Validation. PLoS ONE 10(3): e0121492. doi:10.1371/journal.pone.0121492.
7. Rebollo-Lopez, M.J., Lelièvre, J., Alvarez-Gomez, D., Castro-Pichel, J., Martínez-Jiménez, F., Papadatos, G., Kumar, V., Colmenarejo, G., Mugumbate, G., Hurle, M. and Barroso, V., (2015). Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery. PloS one, 10(12).
8. Sharma, R. K., Younis, Y., Mugumbate, G., Njoroge, M., Gut, J., Rosenthal, P. J., & Chibale, K. (2015). Synthesis and structure–activity-relationship studies of thiazolidinediones as antiplasmodial inhibitors of the Plasmodium falciparum cysteine protease falcipain-2. European journal of medicinal chemistry, 90, 507-518.
9. Barteau Samuel, Heudi Olivier, Kameni Tcheudji Jacques, Streckfuss Judith, Tukulula Matshawandile, Njoroge Mathew, Mugumbate Grace, Little Susan, Grut Jiri, Rosenthal Philip J, Wan Baojie, Franzblau Scott G and Chibale, Kelly (2013) Tetrazole-based deoxyamodiaquines: synthesis, ADME/PK profiling and pharmacological evaluation as potential antimalarial and antituberculosis agents. Journal of medicinal chemistry, 21 (17). 4904-4913.
10. Mugumbate, Grace, Graham E. Jackson, and David Van der Spoel, (2011), "Open conformation of adipokinetic hormone receptor from the malaria mosquito facilitates hormone binding." Peptides 32, no. 3: 553-559.
11. Jackson Graham E., Riedaa Gamieldien, Grace Mugumbate, Gerd Gäde, (2014), “Structural Studies of Adipokinetic Hormones in Water and DPC Micelle Solution Using NMR Distance Restrained Molecular Dynamics”, Peptides, DOI:10.1016/j.peptides.2013.12.019.
12. Mugumbate, G., Papadatos, G., & Overington, J. P. (2014). Deorphaning anti-tuberculosis compounds using chemogenomic approaches and data from the ChEMBL database. International Journal of Infectious Diseases, (21), 198.
13. Sharma, R. K., Mugumbate, G., Younis, Y., Gut, J., Rosenthal, P., & Chibalea, K. Synthesis and evaluation of thiazolidinediones derivatives as antiplasmodial inhibitors of the cysteine protease falcipain-2. Plenary Lectures, p196
14. Book Chapter: Chigorimbo-Murefu, N. T, Mugumbate, G. and Chibale, K. (2014) “Enabling Technologies to Facilitate Natural Product-Based Drug Discovery from African Biodiversity”, in Novel Plant Bioresources: Applications in Food, Medicine and Cosmetics (ed A. Gurib-Fakim), John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/9781118460566.ch4.
15. Mugumbate, Grace, Ana S. Newton, Philip J. Rosenthal, Jiri Gut, Rui Moreira, Kelly Chibale, Rita C. Guedes, (2013), Novel anti-Plasmodial hits identified by virtual screening of the ZINC database, J. Comp. Aided Mol des, 27, 859-871.
16. Mugumbate, Grace, Graham E. Jackson, David van der Spoel, Katalin E. Kövér, and László Szilágyi. (2013), "Anopheles gambiae, Anoga-HrTH hormone, free and bound structure–A nuclear magnetic resonance experiment." Peptides 41: 94-100.
17. Tukulula, Matshawandile, Mathew Njoroge, Grace C. Mugumbate, Jiri Gut, Philip J. Rosenthal, Samuel Barteau, Judith Streckfuss, Olivier Heudi, Jacques Kameni-Tcheudji, and Kelly Chibale. (2013),"Tetrazole-based deoxyamodiaquines: Synthesis, ADME/PK profiling and pharmacological evaluation as potential antimalarial agents." Bioorganic & medicinal chemistry 21, no. 17: 4904-4913.
18. Espinoza-Moraga, Marlene, Nicholas M. Njuguna, Grace Mugumbate, Julio Caballero, and Kelly Chibale. (2013), "In silico Comparison of Antimycobacterial Natural Products with Known Antituberculosis Drugs." Journal of chemical information and modelling 53, no. 3 649-660.
19. Tukulula, Matshawandile, Mathew Njoroge, Efrem T. Abay, Grace C. Mugumbate, Lubbe Wiesner, Dale Taylor, Liezl Gibhard et al. (2013), "Synthesis and in Vitro and in Vivo Pharmacological Evaluation of New 4-Aminoquinoline-Based Compounds." ACS medicinal chemistry letters 4, no. 12 : 1198-1202.
20. Mutai, Peggoty, Matthias Heydenreich, Grace Thoithi, Grace Mugumbate, Kelly Chibale, and Abiy Yenesew. (2013), "3-Hydroxyisoflavanones from the stem bark of Dalbergia melanoxylon: Isolation, antimycobacterial evaluation and molecular docking studies." Phytochemistry Letters 6, no. 4: 671-675.
21. Nyaradzo T L Chigorimbo-Murefu, Njorogel M, Louw S, Mugumbate G, Chibale K., (2013) “Drug metabolite generation using a laboratory evolved NADPH independent cytochrome P450: application of in vitro and in silico approaches”. Drug Metab Lett 7(1), 68-77.
22. Mugumbate, Grace Chitima. (2010) "Enhancing the fight against malaria: from genome to structure and activity of a G-protein coupled receptor from the mosquito, Anopheles Gambiae." PhD diss., University of Cape Town (published).

Peer-reviewed Conferences

1. Raban Masuka, Elumalai Pavadai, Grace Mugumbate, Graham Jackson and Kelly Chibale, Chemogenomic approaches to drug design: Docking-based virtual screening of nematode G- Protein Coupled Receptor for potential anthelmintic agents, Omics Conference, Medicinal Chemistry and Computer Aided Drug Design, Atlanta, Georgia, 2-4 November 2015 (Poster presentation)
2. Grace Mugumbate, Michal Blaszczyk, Tom Blundell, John Overington, Computational approaches facilitate target identification for phenotypic hits, GRC-Computer Aided Drug Discovery. Mount Snow, Vermont, USA, 18 – 24 July 2015 (Poster presentation)
3. Grace Mugumbate, Chemogenomic approaches to mode of action analysis, Wellcome Trust Drug Discovery course, EBI, Cambridge, 17-21 November 2014, (Invited speaker).
4. Grace Mugumbate Open tools and data for drug discovery, H3-D Symposium, Livingstone, Zambia, 28 August 2014 (Invited speaker)
5. Grace Mugumbate and John P Overington, Target prediction for anti-tuberculosis compounds from phenotypic chemical biology screens, EMBO Chemical Biology conference, Heidelberg, Germany, 20-23 August 2014. (Poster)
6. Mugumbate Grace, Papadatos George and Overington John P, De-orphaning anti-tuberculosis compounds using chemogenomic approaches and ChEMBL data. International Congress of Infectious Diseases (ICID), Cape Town, South Africa, 2-5April 2014 (Poster)
7. Mugumbate Grace, Overington John. P., Willmanns Matthias, Papadatos George, Application of in silico methods to the prediction and validation of targets for anti-TB compounds. Gordon Research Conference: Tuberculosis Drug Development. Italy, 7/21-07/26, 2013 (poster).
8. Sharma, Rajni K., Grace Mugumbate, Yassir Younis, Jiri Gut, Philip Rosenthal, and Kelly Chibale. "SYNTHESIS AND EVALUATION OF THIAZOLIDINEDIONE DERIVATIVES AS ANTIPLASMODIAL INHIBITORS OF THE CYSTEINE PROTEASE FALCIPAIN-2.", 201, (poster)
9. Mugumbate Grace and Chibale Kelly, (2012) Application of in silico methods to the Discovery of Novel Anti-malarial and Anthelmintic drugs, Joint EBI-Wellcome Trust Course on Resources for Computational Drug Discovery, Hinxton, Cambridge, UK (poster).
10. Mugumbate G., Graham G. E. Jackson and van der Spoel D, (2009), Membrane simulation of the adipokinetic hormone from the malaria mosquito, 42nd IUPAC Congress, Glasgow, Scotland, 2009 (Awarded the IUPAC poster prize)
11. Mugumbate G., and Jackson G.E. (2008) Modelling the mosquito adipokinetic hormone receptor, 39th SACI National Convention, Stellenbosch, South Africa, (oral presentation).
12. Mugumbate G., Jackson G. E. (2008) From genome to fight against malaria: 3D structure and docking studies of the adipokinetic hormone receptor of Anopheles gambiae, Cape Organometallic Symposium COS 08, Cape Town, South Africa (Oral presentation).

Selected Presentation at other meetings (Invited Speaker)
1. Chemistry meets Genomics, AiBST, Harare, Zimbabwe, 14 November 2017
2. EMBL-EBI Off-site Training: For scientists at all levels and everywhere, EMBL-EBI, UK, 13 September 2017.
3. Enhancing the fight against tularemia, HRF Seminar, EMBL-EBI, 2 July 2015.
4. Target prediction and validation for anti-tuberculosis compounds, Department of Biochemistry, University of Cambridge, 8 June 2015.
5. De-orphaning phenotypic hits: Focus on Mtb targets, School of Pharmacy, Lille, France, 28 October 2014.
6. Computational Resources for drug discovery: Identifying targets for anti-tuberculosis compounds, NAPRECA seminar, Department of Biochemistry, University of Zimbabwe, 9 September 2014.
7. TB drug targets: Any new kids on the block, Sanger Pathogen group, Wellcome Trust genome Campus, Cambridge, 3 June 2014.