Research Areas: Organic Synthesis * Spectroscopy * Structural Chemistry * X-ray Diffraction Studies * Computational Chemistry * Hirshfeld Surface Analysis * Molecular Docking * In silico ADMET

2026

1. R. Geetha, V. Balachandran, R. Arulraj*, B. Narayana, D. Mohan Radheep, A. Jayashree, A.A. Abdullah Alzahrani, Synthesis, Crystal Structure, Spectroscopic Characterization and Intermolecular Interactions of N-(4-(4-(2-(4-chlorophenyl)-4,5-diphenyl-1H-imidazol-1-yl)phenylsulphonyl)phenyl)acetamide (NCDIPSA): Experimental and DFT analysis, Materials Chemistry and Physics, 360, 2026, 132654, https://doi.org/10.1016/j.matchemphys.2026.132654. 

2. R. Rajalakshmi, E. Karpagam, N. Satheeshkumar, R. Arulraj*, A.A. Abdullah Yahya, S. Sivakumar, I. Noureddine, Oxazinyl-Thiazolidinone Hybrids: Integrated synthesis, Anticancer activity, Molecular docking, and In-silico Pharmacokinetic evaluation, J. Comput. Biophys. Chem., 1–23, 2027, https://doi.org/10.1142/S2737416526500687.

3. N.D. Rajendran, R. Arulraj*, J. Prabakaran, R. Anuf, S. Ganjipete, P. Pavadai, Theoretical insights into the reactivity, topological properties, and OSR1 kinase interaction of anti-hypertensive drugs: A DFT and docking-based study, Discover Chemistry, 3(1), 7, 1-18, 2026, 10.1007/s44371-025-00389-4.

4. E. Karpagam, N. Satheeshkumar, R. Rajalakshmi, R. Arulraj*, W.Q. Suhailah, R. Musa, N.T. Timothy, A.A. Abdullah Yahya, S. Sivakumar, Synthesis, Crystal, Electronic, and Supramolecular Characterization of new 1,2-bis(1-(5-bromothiophen-2-yl)ethylidene)hydrazine (5BEH): Insights from XRD, DFT, Hirshfeld Analysis, Molecular Docking, and ADMET Studies, Journal of Molecular Structure, 1361, 145603, 2026, https://doi.org/10.1016/j.molstruc.2026.145603.

5. D. Chinnaraja, R. Arulraj*, S. Sivakumar, R. Rajalakshmi, B.U. Chioma, C.U, Obinna, I. Noureddine, M.A.D. Omar, G.B. Leda, Elucidating the Biological Potential of 4′-Bromo-5-(furan-2-yl)-1,6-dihydro-[1,1′-biphenyl]-3(2H)-one: Intermolecular Interactions and Insights into Its Anti-Ebola Activity, J. Comput. Biophys. Chem., 25, 593-611, 2025, https://doi.org/10.1142/S2737416525500577.

2025

6. A. Balamurugan, R. Arulraj*, R. Rajkumar, S. Sivakumar, W. Suhailah, C.O. Daniel, A. Kamaraj, Insights into the structural and interactional aspects of new 4-((2, 4, 5-triphenyl-1H-imidazol-1-yl) methyl) pyridine (4TIMP): crystal, Hirshfeld surface, DFT, topology, docking, and ADMET analyses, Journal of Molecular Structure, 144597, 2025, https://doi.org/10.1016/j.molstruc.2025.144597.

7. I.A. El Hassani, C. Lai, S. Mortada, R. Arulraj, H. Assila, S. Arshad, H.A. Abuelizz, M.A. Faouzi, K. Karrouchi, M. Ansar, (E)-N'-(4-methoxybenzylidene)-2-((5-phenyl-1H-pyrazol-3-yl) oxy) acetohydrazide as potential antidiabetic agent: Synthesis, X-ray, Hirshfeld surface, biological evaluation and computational studies, Journal of Molecular Structure, 1349(3), 143934, https://doi.org/10.1016/j.molstruc.2025.143934.

8. E.H. Issam Ameziane, R. Arulraj*, M. Salma, H. Utkirjon, I. Noureddine, A. Suhana, A. Ali, O. Afaf, F. My El Abbes, K. Khalid, A. M’hammed, Synthesis, X-ray, Hirshfeld surface, DFT, non-covalent interaction, antihyperglycemic activity and molecular docking studies of (E)-N'-(2-chlorobenzylidene)-2-((5-phenyl-1H-pyrazol-3-yl)oxy)acetohydrazide, Journal of Molecular Structure, 1346, 143110, 2025, https://doi.org/10.1016/j.molstruc.2025.143110.

9. D. Chinnaraja, R. Arulraj*, S. Sivakumar, R. Rajalakshmi, B.U. Chioma, C.G. Obinna, I. Noureddine, M.A. Omar, G.B. Leda, Elucidating the Biological Potential of 4'-Bromo-5-(furan-2-yl)-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one: Intermolecular Interactions and Insights into Its Anti-Ebola Activity, Journal of Computational Biophysics and Chemistry, 1-19, 2025, https://doi.org/10.1142/S2737416525500577.

2024

10. R. Arulraj*, A. Thangamani, S. Abir, S. Sivakumar, I. Noureddine, M.A. Omar, Study of new p-tolylpiperidin-4-one as an anti-Parkinson agent: Synthesis, spectral, XRD-crystal, in silico study, electronic and intermolecular interaction investigations by the DFT method, Materials Chemistry and Physics, 129447, 2024, https://doi.org/10.1016/j.matchemphys.2024.129447.

11. R. Arulraj*, D. Chinnaraja, L. Hitler, R. Rajalakshmi, I. Anna, S. Sivakumar, B. Innocent, Study of new carbonitrile as an anti-muscular dystrophy agent: Crystal, vibrational spectroscopy, molecular docking, electronic and intermolecular interaction investigations by the DFT method, J. Molecular Structure, 137031, 2023,  https://doi.org/10.1016/j.molstruc.2023.137031. 

12. A. Thangamani, R. Arulraj*, S. Sivakumar, M.A. Omar, I. Noureddine, Synthesis, exploring the structural, non-covalent interaction effects, biological assessment, molecular docking and quantum chemical properties of functionalized new N-nitrosopiperidin-4-one: An experimental and theoretical study, Journal of Molecular Liquids, 126625, 2024, https://doi.org/10.1016/j.molliq.2024.126625. 

2023

13. R. Arulraj*, S. Sivakumar, H. Louis, A. Imojara, G.E. Mathias, Spectroscopic study, Hirshfeld surface, DFT, in-silico molecular docking and ADMET studies of 2,6-bis(4-chlorophenyl)-3-isopropylpiperidin-4-one (BCIP): A potent antiviral agent, J. Molecular Structure, 135912, 2023, https://doi.org/10.1016/j.molstruc.2023.135912. 

14. A. Thangamani, R. Arulraj*, A.R. Guerroudj, S. Sivakumar, N. Boukabcha, A. Chouaih, Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson’s, anti-lung cancer, and anti-human infectious agent, Heliyon, 9, e21315, 2023, https://doi.org/10.1016/j.heliyon.2023.e21315. 

15. S. Ramkumar, R. Rajalakshmi,  R. Arulraj*, S. Sivakumar, P. Amalraj, A.R. Guerroudj, N. Boukabcha, A. Chouaih, Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1,2-bis(4-methoxybenzylidene)hydrazine, J. Molecular Structure, 134946, 2023, doi.org/10.1016/j.molstruc.2023.134946.

16. R. Rajalakshmi, R. Arulraj*, D. Chinnaraja, S. Sivakumar, I. Noureddine, O.M. Al-Dossary, L.G. Bousiakoug, Catalytic multicomponent synthesis, biological evaluation, molecular docking, and in silico ADMET studies of some novel 3-alkyl indoles, Journal of King Saud University – Science, 35(2), 102475, 2023,  https://doi.org/10.1016/j.jksus.2022.102475.

2022

17. R. Arulraj*, K. Murugavel, S. Sivakumar, M. Mouna, E.O. Oluwatoba, S. Amirthaganesan, I. Noureddine, D.O. Nathanael, Synthesis, spectroscopic, topological, Hirshfeld surface analysis, and anti-COVID-19 molecular docking investigation of Isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate, Heliyon, 8(10), e10831, 2022, https://doi.org/10.1016/j.heliyon.2022.e10831. 

18. R. Arulraj*, M. Nurulhuda, W.J. Chng, M. Mouna, S. Sivakumar, I. Noureddine, 3-Chloro-3-Methyl-2,6-Diarylpiperidin-4-Ones as Anti-cancer Agents: Synthesis, Biological Evaluation, Molecular Docking, and In Silico ADMET Prediction, Biomolecules. 12(8), 1093, 2022, https://doi.org/10.3390/biom12081093.

19. R. Arulraj*, A.R. Guerroudj, S. Sivakumar, K. Anitha, K. Rajkumar, B. Nourdine, C. Abdelkader,  E. Manikandan, Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2,6-bis(4-fluorophenyl)piperidin-4-one: A potent anti-Alzheimer agent, J. Molecular Structure, 133845, 2022, https://doi.org/10.1016/j.molstruc.2022.133845.

20. R. Arulraj*, Hirshfeld surface analysis, Interaction energy calculation and spectroscopical study of 3-chloro-3-methyl-r(2),c(6)-bis(p-tolyl)piperidin-4-one using DFT approaches”, J. Molecular Structure, 1248, 131483, 2022, https://doi.org/10.1016/j.molstruc.2021.131483. 

21. K. Anitha, S. Sivakumar, R. Arulraj*, K. Rajkumar,  A. Dhandapani, O.E. Oyeneyin, “Synthesis, molecular docking of 3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one: Hirshfeld surface, spectroscopic and DFT based analyses, J. Molecular Structure, 1262, 132993, 2022, https://doi.org/10.1016/j.molstruc.2022.132993.

22. A. Dhandapani, S. Veeramanikandan, R.S. Kumar, A.I. Almansour, N. Arumugam, S. Subashchandrabose, J. Suresh, R. Arulraj, D. Gajalakshmi, Synthesis, in vitro and in silico antitumor evaluation of 3-(2,6-dichlorophenyl)-1,5-diphenylpentane-1,5-dione: Structure, spectroscopic, RDG, Hirshfeld and DFT based analyses, J. Molecular Structure, 1251, 132002, 2022, https://doi.org/10.1016/j.molstruc.2021.132002.

2021

23. R. Arulraj*, S. Sivakumar, M. Mouna, A.D. Omar,  I. Noureddine, M.J. Wojcik, Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method, Journal of King Saud University – Science, 33(8), 101632, 2021, https://doi.org/10.1016/j.jksus.2021.101632. 

24. R. Arulraj*, Synthesis and crystallization procedure of piperidin-4-one and its derivatives: An update, Chem Rev Lett, 4, 192-199, 2021, 10.22034/CRL.2021.278234.1105.

25. M. Ashfaq, K.S. Munawar, G. Bogdanov, A. Ali, M.N. Tahir, G. Ahmed, R. Arulraj, M.M. Alam, M. Imran, S. Sivakumar, B. Munir, Single crystal inspection, Hirshfeld surface investigation and DFT study of a novel derivative of 4-fluoroaniline: 4-((4-fluorophenyl)amino)-4-oxobutanoic acid (BFAOB), J Iran Chem Soc, 2021, https://doi.org/10.1007/s13738-021-02432-4.

26. R. Arulraj*, K. Sevgi, D. Necmi, S. Sivakumar, Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-Chloro-2,6-Bis(4-Chlorophenyl)-3-Methylpiperidin-4-One, J Chem Crystallogr, 51(2), 273-287, 2021, https://doi.org/10.1007/s10870-020-00852-3.

2020

27. R. Arulraj*, S. Sivakumar, S. Suresh, K. Anitha, Synthesis, Vibrational spectra, DFT calculations, Hirshfeld surface analysis and Molecular docking study of 3-chloro-3-methyl-2,6-diphenylpiperidin-4-one, Spectrochim. Acta A., 232, 118166, 2020, https://doi.org/10.1016/j.saa.2020.118166.

28. K. Anitha, S. Sivakumar*, R. Arulraj, K. Rajkumar, M. Kaur, J.P. Jasinski*, Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-butyl-2,6-bis(4-fluorophenyl)piperidin-4-one, Acta Cryst E., E76(5), 651–655, 2020, https://doi.org/10.1107/S2056989020004636. 

2019

29. R. Arulraj, S. Sivakumar*, K. Rajkumar, J.P. Jasinski*, M. Kaur,  A. Thiruvalluvar, Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-chloro-3-methyl-r(2),c(6)-bis(p-methoxyphenyl)piperidin-4-one,  J Chem Crystallogr, 50, 41–51, 2019, https://doi.org/10.1007/s10870-018-0759-6.

2018

30. K. Rajkumar, S. Sivakumar*, R. Arulraj, M. Kaur, J.P. Jasinski*, A. Manimekalai and A. Thiruvalluvar, Crystal structures of two new 3-(2-chloroethyl)-r(2),c(6)-diarylpiperidin-4-ones, Acta Cryst., E74, 483–486, 2018, https://doi.org/10.1107/S2056989018003766. 

2017

31. R. Arulraj, S. Sivakumar*, M. Kaur, A. Thiruvalluvar, J.P. Jasinski, Crystal structures of three 3-chloro-3-methyl-2,6-diarylpiperidin-4-ones, Acta. Cryst. E. (Res. communications), E73, 107–111, 2017, https://doi.org/10.1107/S2056989016020661.

32. R. Arulraj, S. Sivakumar*, K. Rajkumar, A. Manimekalai, A. Thiruvalluvar, X-ray crystal structure, molecular structure, spectral and antimicrobial activity of t-(3)-benzyl-r-(2),c-(6)-diphenylpiperidin-4-one-oxime, St. Joseph’s Journal of Humanities and Science, 4(1), 76-81, 2017. [Publication]. 

2016

33. R. Arulraj, S. Sivakumar*, A. Thiruvalluvar, A. Manimekalai, Crystal Structure of t-3-Benzyl-r-2,c-6-diphenylpiperidin-4-one oxime, IUCrData, 1, x161982, 2016, https://doi.org/10.1107/S2414314616019829.

34. R. Arulraj, S. Sivakumar, A. Thiruvalluvar, M. Kaur, J.P. Jasinski*, Crystal structure of 3-chloro-r-2,c-6-bis(4-fluorophenyl)-3-methylpiperidin-4-one, IUCrData, 1, x161580, 2016, https://doi.org/10.1107/S2414314616015807.

35. R. Arulraj, S. Sivakumar*, A. Thiruvalluvar, A. Manimekalai, X-Ray Crystal Structure, Molecular Structure, Spectral And Antimicrobial Activity of t-(3)-Benzyl-r-(2),c-(6)-diphenylpiperidin-4-one, Chem. Sci. Rev. Lett., 5(18), 99-105, 2016, http://chesci.com/wp-content/uploads/2017/01/V5i18_12_CSN302047041.pdf.

36. R. Arulraj, S. Sivakumar*, A. Thiruvalluvar, A. Manimekalai, Crystal structure of t-3-Benzyl-r-2,c-6-diphenylpiperidin-4-one, IUCrData, 1, x160188, 2016, https://doi.org/10.1107/S2414314616001887.

2014

37. S. Sivakumar*, R. Arulraj, J.J. Francis Xavier, H. Ramesh, K. Mageswari and Rajappa, Spectral and Antimicrobial Studies of Some r(2),c(6)-diarylpiperidin-4-one cyanoaceticacid hydrazones, IJCPS, 2(6), 911-918, 2014, http://www.pharmaresearchlibrary.com/wp-content/uploads/2014/06/IJCPS2094.pdf. 

38. S. Sivakumar*, A. Manimekalai, R. Arulraj, H. Ramesh, S. Savithri, Spectral and Theoretical studies of some N-nitroso-t(3)- isopropyl-r(2),c(6)-bis(p-halophenyl)piperidin-4-ones, IJCPS, 2(4), 765-773, 2014, http://www.pharmaresearchlibrary.com/wp-content/uploads/2014/04/IJCPS2023.pdf.

2010

39. T. Raju, K. Giribabu, T.R. Naresh Chandar, R. Arulraj, Potentiometric behavior, periodic relationship and interaction of Potassium n-butyl xanthate with d10 metals using Platinum Electrode, Proceedings of The National Conference on Recent Advances in Materials and Methods of Chemistry (RAMMC), pp 39-43, 2010, ISBN 978-81-907519-2-6.     

Contribution of artificially grown crystals

40. R. Arulraj*, 3-chloro-3-methyl-r(2),c(6)-diphenylpiperidin-4-one, iycr2014, [https://www.iycr2014.org/participate/crystal-growing/entry?show=135231]. 

[*Corresponding Author]