Dr. Lucy W. Kiruri

Position:  SENIOR LECTURER Department: Chemistry Contact Address: P.O. Box 43844-00100, Nairobi, Kenya Area of Specialization: Computational Chemistry & Biophysics: molecular docking, MD, DFT, QSAR, and AI/ML approaches to drug discovery, nanomaterials, and natural product-based therapeutics. Research Interests: AI/ML-based drug discovery for infectious diseases (TB, malaria), Molecular docking and molecular dynamics simulations, Quantum chemical studies of nanoparticles, EPFRs and renewable energy (DSSCs) ,Nanomaterial–biomolecule interactions (encapsulations)   Google Scholar ORCID:https://orcid.org/0000-0003-3433-3543 Download CV

Research Interests:

•    AI/ML-based drug discovery for infectious diseases (TB, malaria)

•    Molecular docking and molecular dynamics simulations

•    Quantum chemical studies of nanoparticles, EPFRs and renewable energy ( DSSCs )

•    Nanomaterial–biomolecule interactions ( encapsulations )

PUBLICATIONS

Refereed Journals

• Abdelrahman Tageldin, Calvin A Omolo, Vincent O Nyandoro, Eman A Ismail, Mohammed A Gafar, Bongani Nkambule, Lucy Kiruri, Irene Mackraj, Thirumala Govender. Dual-targeting sepsis-associated inflammation and infection using linoleic acid-based lipid-polymer hybrid nanoparticles. 2026. Journal of Materials Chemistry B. doi:10.1039/D6TB00207B)
• C. N. Ndung’u, L. W. Kiruri, M. I. Kaniu, K. A. Kaduki. Interpreting the Raman, IR, and NIR Vibrational Fingerprints of Chlorothalonil Using Anharmonic DFT Analysis. 2026. Journal of Chemistry. doi:10.1155/joch/8140242)
• JM Thuku, MI Kaniu, CN Ndung’u, LW Kiruri, KA Kaduki. Rapid trace detection of chlorpyrifos in vegetables using 2D Raman correlation spectroscopy and machine learning. 2025. LWT. doi:10.1016/j.lwt.2025.118742
• Charles N Ndung’u, Kenneth A Kaduki, M Ian Kaniu, LWKiruri. Enhanced Detection of Pesticide Residues Using Two-Dimensional Raman Correlation Spectroscopy and Machine Learning. 2024.Applied Spectroscopy Practica. doi:10.1177/27551857241303466
• Eman Elhassan, Calvin A Omolo, Mohammed Ali Gafar, LWKiruri, Usri H Ibrahim, Eman A Ismail,Nikita Devnarain, Thirumala Govender. Disease-Inspired Design of Biomimetic Tannic Acid–Based Hybrid Nanocarriers for Enhancing the Treatment of Bacterial-Induced Sepsis. 2024. Molecular Pharmaceutics. doi:10.1021/acs.molpharmaceut.4c00048
• CN Ndung’u, MI Kaniu, JM Wanjohi, KO Odongo, LWKiruri, KA Kaduki. Feasibility for rapid on-site screening of pesticide residues in fresh produce using machine learning-assisted diffuse reflectance spectroscopy. 2024. Food and Humanity. doi:10.1016/j.foohum.2023.100204
• Mariana J Shayo, Baraka Samwel, Daniel M Shadrack, Joel Cassel, Joseph M Salvino, Luis J Montaner,Geradius Deogratias, Ian Tietjen, LucyW. Kiruri, Samson Hilonga, Ester Innocent. Drug repositioning identifies salvinorin A and deacetylgedunin (DCG) enriched plant extracts as novel inhibitors of Mpro,RBD–ACE2 and TMPRRS2 proteins. 2024. RSC advances. doi:10.1039/D4RA02593H
• Muhammad Khurram Tufail, Syed Shoaib Ahmad Shah, Salahuddin Khan, Farooq Ahmad, Lucy W.
  Kiruri, Misbah Sehar Abbasi, Ali Ahmad. Designing efficient materials for high-performance organic solar cells: detailed chemical space exploration, machine learning and virtual screening. 2024. Chemical Physics Letters. doi:10.1016/j.cplett.2023.140974
• Nawras Osman, Mahir Mohammed, Calvin A Omolo, Usri H Ibrahim, Mohammed A Gafar, Sanjeev Rambharose, Nikita Devnarain, Lucy W. Kiruri, Joshua Nwabuife, & Thirumala Govender. Hyaluronidase inhibitor surface-modified niosomes: An efficient strategy for antibacterial and anti-biofilm drug delivery. 2023. Materialia. doi:10.1016/j.mtla.2023.101826
• Sifiso S Makhathini, Calvin A Omolo, Lucy W. Kiruri, Pavan Walvekar, Nikita Devnarain, Chunderika Mocktar, & Thirumala Govender. Synthesis of pH-responsive dimethylglycine surface-modified branched lipids for targeted delivery of antibiotics. 2022. Chemistry and Physics of Lipids. doi:10.1016/j.chemphyslip.2022.105241
• Geradius Deogratias, Daniel M Shadrack, Joan JE Munissi, Grace A Kinunda, Fortunatus R Jacob, Regina P Mtei, Rose J Masalu, Issakwisa Mwakyula, Lucy W. Kiruri, & Stephen S Nyandoro. Hydrophobic π − π stacking interactions and hydrogen bonds drive self-aggregation of luteolin in water. 2022. Journal of Molecular Graphics and Modelling. doi:10.1016/j.jmgm.2022.108243
• Victoria O Fasiku, Calvin A Omolo, Lucy W. Kiruri, Nikita Devnarain, Mbuso Faya, Chunderika Mocktar, & Thirumala Govender. A hyaluronic acid-based nanogel for the co-delivery of nitric oxide (NO) and a novel antimicrobial peptide (AMP) against bacterial biofilms. 2022. International Journal of
  Biological Macromolecules. doi:10.1016/j.ijbiomac.2022.02.099
• Peter Kirenga, Stelyus L Mkoma, Sixberth Mlowe, Yohana Msambwa, Lucy W. Kiruri, Fortunatus R Jacob, James E Mgaya, Grace A Kinunda,& Geradius Deogratias. Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach. 2022. Computational and Theoretical Chemistry. doi:10.1016/j.comptc.2022.113644
• Stelyus L. Mkoma, Yohana Msambwa, Fortunatus R. Jacob, Lucy W. Kiruri, Grace A. Kinunda, Sixberth Mlowe & Geradius Deogratias. Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study. 2021. Structural Chemistry.
  doi:10.1007/s11224-021-01837-4
• Said A. H. Vuai, Mtabazi G. Sahini, Isaac Onoka,Lucy W. Kiruri and Daniel M. Shadrack. Cation-π interactions drive hydrophobic self-assembly and aggregation of niclosamide in water. 2021. Journal of RSC Advances. 11(52): 33136. doi:10.1039/D1RA05358B
• Shadrack DM, Deogratias G, Kiruri LW, Onoka I, Vianney JM, Swai H, Nyandoro SS. Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics. 2021 Journal of Molecular Modeling. 27(8):221. doi:10.1007/s00894-021-04833-x
• Shadrack DM, Kiruri LW, Swai H, Nyandoro SS. Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle. 2021 Journal of Molecular Modeling27(5):127. doi:10.1007/s00894-021-04735-y
• Daniel M. Shadrack, Geradius Deogratias, Lucy W. Kiruri, Hulda S. Swai, John-Mary Vianney, Stephen S. Nyandoro. Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms, 2021. Journal of Molecular Graphics and Modelling. 107871, ISSN 1093-3263. doi:10.1016/j.jmgm.2021.107871
• Noureen Siraj, Susmita Das, Farhana Hasan, Chengfei Lu, Lucy W Kiruri, Karen E Steege Gall, Isiah M Warner. Enhanced S 2 emission in carbazole-based ionic liquids, 2015. RSC Advances, 5(13): 9939–9945 doi:10.1098/rspb.2019.2950
• James R. Reed, George F. Cawley, Taylor G. Ardoin, Barry Dellinger, Slawomir M. Lomnicki, Farhana Hasan, Lucy W. Kiruri, Wayne L. Backes.Environmentally persistent free radicals inhibit cytochrome P450 activity in rat liver microsomes, 2014. Toxicology and Applied Pharmacology, 277(2):200–209. doi:10.1016/j.taap.2014.03.021
• Lucy W. Kiruri, Lavrent Khachatryan, Barry Dellinger, and Slawo Lomnicki. Effect of Copper Oxide Concentration on the Formation and Persistency of Environmentally Persistent Free Radicals (EPFRs) in Particulates, 2013. Environmental Science & Technology, 48(2):2212–2217. doi:10.1021/es404013g
• Noureen Siraj, Farhana Hasan, Susmita Das, Lucy W. Kiruri, Karen E. Steege Gall, Gary A. Baker, and Isiah M. Warner. Carbazole-Derived Group of Uniform Materials Based on Organic Salts: Solid State Fluorescent Analogues of Ionic Liquids for Potential Applications in Organic-Based Blue Light-Emitting Diodes, 2014. The Journal of Physical Chemistry C, 118(5):2312–2320. doi:10.1021/jp410784v
• Matthew C. Patterson, Nathan D. Keilbart, Lucy W. Kiruri, Chad A. Thibodeaux, Slawo Lomnicki, Richard L. Kurtz, E.D. Poliakoff, Barry Dellinger, Phillip T. Sprunger. EPFR formation from phenol adsorption on Al2O3 and TiO2: EPR and EELS studies, 2013.
  Journal of Chemical Physics, 422:277-282, doi:10.1016/j.chemphys.2012.12.003
• Lucy W. Kiruri, Barry Dellinger, and Slawo Lomnicki. Tar Balls from Deep Water Horizon Oil Spill: Environmentally Persistent Free Radicals (EPFR) Formation During Crude Weathering, 2013. Journal of Environmental Science & Technology, 47(9):4220–
  4226, doi:10.1115/1.4028353
• Sarah Mahne, Gin C Chuang, Edward Pankey, Lucy Kiruri, Philip J Kadowitz, Barry Dellinger, Kurt J Varner. Environmentally persistent free radicals decrease cardiac function and increase pulmonary artery pressure, 2012. American Journal of PhysiologyHeart and Circulatory Physiology, 303(9):H1135–H1142, doi:10.1152/ajpheart.00545.2012
• Lucy W. Kiruri, Gyun-Tack Bae, Barry Dellinger, and Randall Hall. A DFT Study of the Reaction of Chlorinated Phenols with Copper Oxide Clusters. In: Proceedings of Louisiana EPSCoR RII LA-SiGMA Symposium, 1-5, 2012.

Book Chapters

• Lewis Whitehead, Evans Ogwagwa Changamu, Nina Dudnik, Patrick McCarren, Rajiv Chopra, Rem R Fazio, David Qualter, Vinod Patel, Ryan Haas, Khampoua Naovarangsy, Bhaveshkumar Gami, Christopher Harwell, Jeffry D Madura, Heather Burks, Solomon Derese, Michelle Lynn Hall, Ralph Greenberg, Sean Ohlinger, Juliette Pradon, Bryan R Henry, LindaWang, Lucy Kiruri, Colleen Dionne, Brigitta TadmorJobs, 2015. Collaborations, andWomen Leaders in the Global Chemistry Enterprise, Edition: ACS Symposium Series 1195, Chapter: 16, Publisher: ACS Books, Editors: H. N. Cheng, Marinda LiWu, Bradley D. Miller, pp.153 – 1674

Referred Learning Modules

• Dr. Lucy Kiruri & Mugambi Gitari; (December, 2020); SCH 408 Quantum Chemistry; Digital School of Virtual and Open Learning in Collaboration with Department of Chemistry; School of Pure and
  Applied Sciences. VETTED BY: Dr. Macharia Kibe.
• Dr. Lucy Kiruri; (December, 2020); SCH 309 Introduction to Photochemistry; Digital School of Virtual and Open Learning in Collaboration with Department of Chemistry; School of Pure and Applied Sciences. VETTED BY: Dr. Isaac Mwangi.

Non - Reviewed Conference Papers

• Lucy W. Kiruri, Gyun-Tack Bae, Barry Dellinger, and Randall Hall. A DFT Study of the Reaction of Chlorinated Phenols with Copper Oxide Clusters. In: Proceedings of Louisiana EPSCoR RII LA-SiGMA
  Symposium, 1-5, 2012.

Scholarly Presentation at Conferences/Workshops/Seminars

• Selected Participant, AI2050 AI/ML Tools in Drug Discovery Workshop, organized by the H3D Foundation & Ersilia Open Source Initiative,t Fairview Hotel, Nairobi, Kenya, 8–11 July 2025.
• Co-Organizer East-African School for Young Researchers on Advanced Machine Learning Techniques (EASY-ML), University of Nairobi (UoN), Nairobi, Kenya, 9 - 22 July 2025.
• Invited Speaker, IUPAC Global Women’s Breakfast (IUPAC GWB2025) – The Importance and Impact of Quantum Science in All Aspects of Life, Online, 11 February 2025.
• Invited Panelist, Research and EdTech Engagement Forum, Kenya Education Network (KENET), Sarova Stanley Hotel, Nairobi, 7 February 2025.
• Facilitator, Biophysics School – QM/MM Molecular Dynamics Simulations: Integrated Tools for Life Sciences and Biomedical Application, Moi University, Eldoret, 22 October – 3 November 2023.
• Invited Speaker, KENET Research Outreach Program, Kisumu, Mombasa, Nakuru & Nairobi, 31 May – 16 June 2023.
  Invited Speaker, Targeting COVID-19 Main Pro: A Computational Drug Repurposing Study, Kenya Chemical Society (KCS) Nairobi Chapter Virtual AGM/Workshop, 11 September 2021.
• Summer School- Training Workshop on Quantum Mechanics and Molecular Dynamics Simulations at the University of Dar es Salaam Chemistry Department, Tanzania from 07 – 11 October, 2021 (Invited Lectures)
• ”Targeting COVID-19 Main Pro: A Computational Drug Repurposing Study”. September 11th; 2021; Kenya Chemical Society (KCS), Nairobi Chapter Virtual AGM/WORKSHOP. (Talk)
• Summer School - Molecular Dynamics and Related Methods in Biological Applications at the NM-AIST, Arusha, Tanzania from 2 – 23nd November, 2020 (Invited Lectures) 4 of 10
• ”Molecular Dynamics Study on the Encapsulation of Herbicide Bentazon with beta-Cyclodextrins and its Derivatives”. Theme: The Need for Awareness of Areas of Research in Scientific Computing and Advancement of LearningWorkshopn. February 21st; 2020; Venue: Technical University of Kenya, Samsung Labs, J-Block, 1st Floor, Room 17. (Talk)
• The 2019 Centre for High Performance Computing (CHPC) National Conference held at the Birchwood Conference Centre, Johannesburg, South Africa, from 1 - 5 December 2019. (Attendance)
• Co-Organizer, School on Biophysical Approaches to Macromolecules and Cells: Integrated Tools for Life Sciences and Medicine, 9 – 20th September, 2019. School venue: NM-AIST, Arusha, Tanzania (Invited Lectures)
• Pan African Chemistry Network Congress 2018: Managing resources through Chemistry: Wealth not Waste. 6 - 8 November, 2018. University of Nairobi, Kenya. (Attended)
• Reviving the African Physical Society; A tribute to Professor Francis Allotey & Formal Inauguration of the ICTP-East African Institute for Fundamental Research (EAIFR) 17 – 19, October 2018. East Africa Institute of Fundamental Research (EAIFR) University of Rwanda, Kigali, Rwanda. (Talk)
• First school on atomistic simulation of biomolecules and material science in Tanzania 3 – 23nd September, 2018 at the NM-AIST, Arusha, Tanzania (Invited Lectures)
• Revisiting the KWK peptide dynamics using Four selected Force-fields. Conference on Atomistic Simulations of Biomolecules: towards a Quantitative Understanding of Life Machinery (smr 2828). 6 – 10 March, 2017. ICTP Leonardo de Vinci Building, Euler Lecture Hall, Trieste, Italy. (Talk)
• Participated in the OpenLab Workshop for sub-saharan Africa Scientists ”Introduction to Computational Chemistry, September 7 - 9, 2015. Kenyatta University, Kenya.
• ”Formation and Stabilization of Enviromentally Persistent Free Radicals (EPFRs) A DFT study”. February 22nd 2014) Kenya Chemical Society, AGM/WORKSHOP in the School of Physical Sciences Boardroom, Chiromo Campus, University of Nairobi. (Talk)
• Attended a virtual workshop on SPAS Staff Training on Development and Implementation of the Competency Based Curriculum by Association for Faculty Enrichment in Learning and Teaching (AFELT) on 5 − −6th May, 2021 (Virtual attendance).
• Novel Peptides as Potent Inhibitors of SARS-CoV-2 that work by Two distinct mechanisms: Molecular Docking and Dynamics Approach. Virtual Conference on 2020 CHPC National Conference held on 30 Nov – 2 Dec 2020. (Virtual talk)
• Lucy W. Kiruri, Slawo Lomnicki, and Barry Dellinger,(October 15 - 17; 2013). Effects of Metal Concentration on EPFRs Yield, Persistency, and OH Radical Generation. Superfund Research Program 2013 Annual Meeting in Hilton Baton Rouge Capitol Center, Baton Rouge, LA (USA). (Talk)
• Lucy W. Kiruri, Barry Dellinger, and Randall Hall (June 14th, 2013). The Extent of Copper Reduction during Formation of EPFRs: A DFT study. At Louisiana State University, Baton Rouge, LA (USA). (Talk)
• Lucy W. Kiruri, Barry Dellinger, and Randall Hall (June 12 - 13; 2013). A density functional study of the reactions of 2-Chlorophenol, 1; 2-Dichlorobenzene, Chlorobenzene with CuO - Cu8O8 clusters. 2nd Annual Annual High Performance Computing User Symposium, Louisiana State University - Baton Rouge,LA (USA). (Poster)
• Lucy W. Kiruri, Barry Dellinger, and Slawo Lomnicki (May, 14 - 18; 2013). Effect of Cu(II)O concentration in Cu(II)O/Silica particles on the formation of environmentally persistent free radicals (EPFRs) and reactive oxygen species(ROS). 13th International Congress on Combustion By-Products and their Health Effects, New Orleans, LA (USA). (Talk)
• LucyW. Kiruri, Barry Dellinger, and Slawo Lomnicki (October 21 - 24; 2012). Formation And Stabilization Of Combustion-Generated, Environmentally Persistent Radicals On Alumina Surfaces. The 25th Annual Meeting of the Superfund Research Program Marriot City Center - Raleigh, NC (USA). (Talk)
• Lucy W. Kiruri, Gyun-Tack Bae, Barry Dellinger, and Randall Hall (July, 2012). Copper Oxide-Cluster Model of Environmentally Persistent Free Radicals Formation. LA-SiGMA & LA-EPSCoR Annual Symposium, Baton Rouge, LA (USA). ((Poster)
• Lucy W. Kiruri, Barry Dellinger, and Randall Hall (July, 2012). Global Reaction Route Mapping (GRRM): Study of Al2O3 Isomers. Paper presented at the 2nd Annual LA-SiGMA Graduate Students Retreat, Tulane University, LA (USA). (Talk)
• Lucy W. Kiruri, Barry Dellinger, and Slawo Lomnicki (June, 2011). Environmentally Persistent Free Radicals in Soot and Bottom Ash from ControlledWood Burning. 12th International Congress on Combustion By-Products and their Health Effects, Hangzhou, China. (Poster)
• Lucy W. Kiruri, Gyun-Tack Bae, Barry Dellinger, and Randall Hall (June, 2011). Ab initio Studies of Reactions of Phenol and Chlorinated Phenols with Copper Oxide Clusters. 12th International Congress on Combustion By-Products and their Health Effects, Hangzhou, China. (Poster)
• Attended ”Understanding and meeting information and technology needs to prevent exposures to engineered nanoparticles”. 5 − 7th June, 2013, Southeastern Louisiana University, Hammond, LA (USA).
• Attended ”LA-SiGMA All-hands Meetings, EPSCoR RII”. 5th August, 2011, Louisiana Board of Reagents, Baton Rouge, LA (USA).
• Attended ”Introduction to Computational Thinking Workshop”. 31st July - 6th August, 2011, Louisiana State University, Baton Rouge, LA (USA).
• Attended ”Density Functional Theory Workshop”. 23 − 27th July, 2011, Louisiana State University, Baton Rouge, LA, (USA).
• Attended ”NWChem Workshop”. 8 − 9th June, 2012, Louisiana State University, Baton Rouge, LA (USA).