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Faculty & Research Interests


Khaled M. Elokely, Ph.D.
Associate Professor of Pharmaceutical Sciences
Division of Pharmaceutical Sciences
(718) 488-1642


Ph.D. in Pharmaceutical Sciences, The University of Mississippi, University, USA
M.Sc. in Pharmaceutical Sciences, Tanta University, Tanta, Egypt
B.Sc. in Pharmaceutical Sciences, Tanta University, Tanta, Egypt

Short Biography

Before Joining Long Island University, I held a research faculty position in the Institute for Computational Molecular Sciences (ICMS) and Moulder Center for Drug Discovery Research at Temple University. My research interests include the use of rational drug design, structure-based approaches, ligand-based techniques, bioisosteric replacement strategies, and manipulation of medicinal chemistry approaches in the design of biologically active agents. I have trained undergraduate, graduate researchers and visiting scholars to start and perform their research projects. My laboratory is coordinating drug design research projects, leading undergraduate and graduate research, and developing research approaches for professional students.

Research Interests:

Drug Discovery and Development: My primary research interest is in the field of drug design. As a medicinal chemist, my research stands at the junction of multiple disciplinary areas and draws from all of them to tackle the difficult task of designing and preparing novel molecules to interact selectively with a biological target, reach the tissue where the biological target resides and do so safely and effectively. Current projects involve the application of advanced approaches of ligand-based (LBDD) and structure-based drug discovery (SBDD) to design and optimize lead compounds as kinase inhibitors, cannabinoid modulators, ion channel blockers and active agents for viral infections. We are collaborating with the key players in academic drug discovery centers.

Research Synopsis:

My laboratory provides advanced training in the areas of medicinal chemistry and computer-aided drug design (CADD). I am interested in managing viral infections, particularly the critical COVID-19. We are investigating three major fields to treat the viral infection, including in silico drug repurposing, optimization of the molecular structures of currently approved drugs to be more active and safer, and the design/optimization of novel lead compounds to combat the virus. Because of the structural similarity between SARS-CoV-2 and other RNA viruses and the high probability that these targets share similar drug binding sites, potential drug candidates for SARS-CoV-2 therapy can be achieved by repurposing of FDA-approved drugs. Molecular modeling helps to identify the possible binding modes of selected leads at various targets, and provides a useful tool to guide the “in situ” optimization of molecular interactions to achieve better SARS-CoV-2 inhibition. We are employing these drug design approaches to develop novel leads against possibly druggable host-related targets for SARS-CoV-2 as well as viral targets. This is acquired by optimizing the binding interactions of drug candidates to biological targets, thus increasing drug selectivity, reducing side effects and off-target binding in host cells. The ligand modification strategies include alkyl variations, aryl substitutions, chain contractions or extensions, ring variations, and other isosteric and bioisosteric replacement approaches.

Selected Publications:

Google Scholar:

  1. Childers, Wayne E., Khaled M. Elokely, and Magid Abou-Gharbia. "The Resurrection of Phenotypic Drug Discovery." ACS Medicinal Chemistry Letters (2020).
  2. Al-Madboly, Lamiaa A., Safaa M. Ali, Esmail M. El Fakharany, Amany E. Ragab, Eman G. Khedr, and Khaled M. Elokely. "Stress-Based Production and Characterization of Glutathione Peroxidase and Glutathione S-Transferase Enzymes From Lactobacillus Plantarum." Frontiers in Bioengineering and Biotechnology 8 (2020): 78.
  3. Ibrahim, Abdel-Rahim S., Khaled M. Elokely, Daneel Ferreira, and Amany E. "Microbial Oxidation of the Fusidic Acid Side Chain by Cunninghamella Echinulata." Molecules 23, no. 4 (2018): 970.
  4. Safa M. Shams Eldin, Mohamed M. Radwan, Amira S. Wanas, Abdel-Azim M. Habib, Fahima F. Kassem, Hala M. Hammoda, Shabana I. Khan, Michael L. Klein, Khaled M. Elokely and Mahmoud A. ElSohly, Bioactivity-guided isolation of anti-diabetic and anti-hyperlipidemic compounds from Trigonella stellata extract, Journal of Natural Products, 25 (2018);81(5):1154-1161
  5. Mohammed M. Ghoneim, Arafa Musa, Atef A. El-Hela and Khaled M. Elokely, Evaluation and Understanding of the Molecular Basis of the Anti-MRSA Activity of Secondary Metabolites Isolated from Lamium Amplexicaule, Pharmacognosy Magazine, 14(2018); 55:3-7
  6. Mohamed Aboelmagd, Khaled Elokely, Mohamed A. Zaki, Ataa Said, Eman G. Haggag, Samir A. Ross, Anti-inflammatory of pyrrolizidine alkaloids from Heliotropium digynum, Med Chem Res, 27(2018); 4:1066-1073
  7. Ahmed Galal, Khaled M. Elokely, Vivek K. Yadav, Paulo Carvalho, Mohamed Radwan, Desmond Slade, Waseem Gul, Shabana Khan, Olivia R. Dale, Afeef S. Husni, Michael L. Klein, Stephen J. Cutler, Samir A. Ross, Mahmoud A. ElSohly, Bioactive products from singlet oxygen photooxygenation of cannabinoids, European Journal of Medicinal Chemistry, 143 (2018): 983-996.
  8. Farida Larit, Khaled M. Elokely, Narayan D. Chaurasiya, Samira Benyahia, Manal A. Nael, Francisco León, Babu L. Tekwani, Yan-Hong Wang, Samir Benayache and Stephen J. Cutler, Inhibition of monoamine oxidase A and B by two Algerian medicinal plant extracts and by its active flavonoids, Phytomedicine, 40(2018):27-36
  9. Kelly G. Bryant, Young Chan Chae, Rogelio L. Martinez, John C. Gordon, Khaled M. Elokely, Andrew V. Kossenkov, Steven Grant, Wayne E. Childers, Magid Abou-Gharbia, and Dario C. Altieri, Combinatorial Synthesis of a Mitochondrial-targeted Purine-based Hsp90 Antagonist for Anti-Leukemia Therapy, Oncotarget, 8, no. 68 (2017):112184-112198.


LIU Pharmacy
John M. Pezzuto, Ph.D., D.Sc.