Publications

Workflows/Software Tools

Patents

Books/Chapters

Insect Olfactory System as the Target for Computer-Aided Design of Mosquito Repellents,

Oliferenko, P. V., Oliferenko, A. A., Poda, G., Pillai, G. G., Bernier, U. R., Agramonte, N. M. and Linthicum, K. J.,

Book entitled: Computational Design of Chemicals for the Control of Mosquitoes and their Diseases Book edited by James Devillers, CRC Press 2017.

Publications

34. Unni, A.; Pillai, G. G.; Lulu, S.; Molecular Indicators of Ageing-associated memory loss: A systematic Review (2020) Manuscript Submitted

33. Unni, A.; Pillai, G. G.; Lulu, S.; Integrated Ligand and Structure based approaches towards developing novel JAK2 inhibitors for the treatment of myeloproliferative neoplasms (2020) Manuscript Submitted

32. Unni, A.; Lulu, S.; Pillai, G. G.; Review on druggable targets of key age‐associated properties regulated by therapeutic agents. Chemical Biology & Drug Design, (2020) DOI: 10.1111/cbdd.13759

31. Unni, A.; Lulu, S.; Pillai, G. G.; Computational strategies towards developing novel antimelanogenic agents. Life Sciences, 117602 (2020). DOI: 10.1016/j.lfs.2020.117602

30. Mary, Y.S.; Narayana, B.; Samshuddin, S.; Sarojini B.K.; Armaković, S.; Armaković, S.J.; Pillai, G. G.; Theoretical studies on the structure and various physico-chemical and biological properties of a terphenyl derivative with immense anti-protozoan activity. Polycyclic Aromatic Compounds, 1-16 (2019). DOI: 10.1080/10406638.2019.1624974

29. Bajaj, K.; Agarwal, D.S.; Sakhuja, R.; Pillai, G. G. Aziridine Based Electrophilic Handle for Asparatic Acid Ligation. Org. Biomol. Chem., 16, 4311-4319, (2018). DOI: 10.1039/C8OB00676H

28. Shrivastava, J. K.; Pillai, G. G.; Verma, A.; Bhat, H. R.; Singh, U. P. Design and discovery of novel monastrol-1,3,5-triazines as potent anti-breast cancer agent via attenuating Epidermal Growth Factor Receptor tyrosine kinase. Scientific Reports, 7 (1), 5851. (2017) DOI: 10.1038/s41598-017-05934-5

27. Zhang H.; Wang, Z.; Ghiviriga, I.; Pillai, G. G.; Jabeen, F.; Arami, J.A.; H.M.; Zhou W.; Steel, P.J.; Hall, C.D.; Katritzky, A.R. Synthesis, Characterization and Energetic Properties of Novel 1-Methyl-1,2,4-Triazolium N-Aryl / N-Pyridinyl Ylids. Tetrahedron Lett. 58 (12), 1079-1085, (2017). DOI: 10.1016/j.tetlet.2016.12.016

26. Bajaj, K.; Sakhuja, R.; Pillai, G. G. Traceless reductive ligation at a tryptophan site: a facile access to β-hydroxytryptophan appended peptides. Org. Biomol. Chem.,14, 9578-9587. (2016). DOI: 10.1039/C6OB01542E

25. Zhang H.; Wang, Z.; Jabeen, F.; Pillai, G. G.; Yeung, J.; Sibble, A.J.; Mathelier, M.; Berman, H.M.; Zhou W.; Steel, P.J.; Hall, C.D.; Katritzky, A.R. The synthesis and energetic properties of pyridinium and triazolium N-(nitrobenzoyl)-imides. ARKIVOC, III, 99-109 (2016). DOI: 10.3998/ark.5550190.p009.429

24. Chowdhury, L.; Celine, J C.; Goel S.; Zaman, N.; Tai, A. C-S.; Walch, E.M.; Smith, K.; Page, A.; Shea, K.M.; Hall, C.D.; Jishkariani, D.; Pillai, G. G.; Hall, A.C.; Differential Potency of 2, 6-Dimethylcyclohexanol Isomers for Positive Modulation of GABAA Receptor Currents, J. Pharm. Exp. Therap., 357(3), 570-579, (2016). DOI: 10.1124/jpet.115.228890 –Issue Frontispiece

23. Zhang H.; Wang, Z.; Jabeen, F.; Pillai, G. G.; Yeung, J.; Zhou W.; Steel, P.J.; Hall, C.D.; Katritzky, A.R. Synthesis of pyridinium N-aryl/N-heteroarylcyclic ylides as potential energetic materials. Tetrahedron Lett. 57(1), 20-24, (2016). DOI: 10.1016/j.tetlet.2015.11.043

22. Wang, Z.; Zhang H.; Jabeen, F.; Pillai, G. G.; Arami, J.A.; Killian, B.J.;.Steigler, K.D.; Yudewitz, D.S.; Thiemann, P.L.; Turk, J.D.; Zhou W.; Steel, P.J.; Hall, C.D.; Katritzky, A.R. Synthesis and Properties of Energetic 1, 2, 4‐Oxadiazoles. Eur. J. Org. Chem. 34, 7468-7474 (2015). DOI: 10.1002/ejoc.201501056

21. Dearden J.C., Hewitt M., Roberts D.W., Enoch SJ, Rowe PH, Przybylak KR, Vaughan-Williams GD, Smith ML, Pillai, G. G.; Katritzky, A. R Mechanism-Based QSAR Modeling of Skin Sensitization, Chem. Res. Tox. 28(10), 1975-1986 (2015). DOI: 10.1021/acs.chemrestox.5b00197

20. Wang, Z.; Zhang H.; Killian, B. J.; Jabeen, F.; Pillai, G. G.; Berman, H.M.; Mathelier, M.; Sibble, A.J.; Yeung, J.; Zhou W.; Steel, P.J.; Hall, C.D.; Katritzky, A.R. Synthesis, Characterization and Energetic Properties of 1, 3, 4‐Oxadiazoles Euro. J. Org. Chem. 23, 5183-5188 (2015). DOI: 10.1002/ejoc.201500583

19. Pillai, G. G.; Mederos, L.; Panda, C. S.; Tämm, K.; Hall, C. D.; Katritzky, A. R.; Karelson, M. Robust QSAR Modeling and Scaffold Hopping: Case Study based on HIV Reverse Transcriptase Inhibitors Type-1 Data. Medicinal Chemistry. 12(6), 513-526 (2015). DOI: 10.2174/1573406411666151005110141

18. Ibrahim, M. A.; Panda S. S.; Oliferenko, A. A.; Kucukbay F. Z.; Panda, C. S.; Pillai, G. G.; Samir A.; Girgis A. S.; Hall, C. D.; Katritzky, A. R. Macrocyclic Peptidomimetics with Antifungal and Antibacterial Activity: Synthesis, Bioassay, and Putative Mechanism of Action Org. Biomol. Chem., 13 (36), 9492-9503 (2015). DOI: 10.1039/C5OB01400J

17. Girgis, A. S.; Saleh, D. O.; George, R. F.; Srour, A. M.; Pillai, G. G.; Panda, C. S.; Katritzky, A. R. Synthesis, bioassay, and QSAR study of bronchodilatory active 4H-pyrano[3,2-c] pyridine-3-carbonitriles. Eur. J. Med. Chem. 89, 835-843 (2015). DOI: 10.1016/j.ejmech.2013.12.032

16. Pillai, G.G.; Sikk, L.; Tamm, T.; Karelson, M.; Burk, P.; Tämm, K. Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach, Curr. Comput. Aided Drug Des. 10 (4), 303-314 (2015). DOI: 10.2174/1574886309666141126145756

15. Girgis, A. S.; Panda, S.S.; Farag, I. S. A.; El-Shabiny, A. M.; Moustafa, A. M.; Ismail, N. M.; Pillai, G. G.; Panda, C. S.; Hall, C.D.; Katritzky, A. R. Synthesis, and QSAR analysis of anti-oncological active spiro-alkaloids. Org. Biomol. Chem., 13, 1741-1753 (2015) DOI: 10.1039/C4OB02149E

14. Li, Z.; Lebedyeva, I.; Zhao, D.; Myers, L.; Pillai, G. G.; Hall, C.D.; Alamry, K. A.; Katritzky, A. R. Synthesis and Stability Assay for L-Lys-Amonixy-Goralatide, J. Peptides 20(12), 923-927 (2014). DOI: 10.1002/psc.2702

13. Dobchev, D. A.; Pillai, G. G.; Karelson, M. In silico machine learning methods in drug development. Curr. Top. Med. Chem. 14(16), 1913-1922 (2014). DOI: 10.2174/1568026614666140929124203

12. Oliferenko, P. V; Oliferenko, A. A.; Girgis, A. S.; Saleh, D. O.; Srour, A. M.; George, R. F.; Pillai, G. G.; Panda, C. S.; Hall, C. D.; Katritzky, A. R. Synthesis, bioassay, and molecular field topology analysis of diverse vasodilatory heterocycles. J. Chem. Inf. Model. 54, 1103–16 (2014). DOI: 10.1021/ci400723m

11. Jabeen, F.; Oliferenko, P. V; Oliferenko, A. A.; Pillai, G. G.; Ansari, F. L.; Hall, C. D.; Katritzky, A. R. Dual inhibition of the α-glucosidase and butyrylcholinesterase studied by Molecular Field Topology Analysis. Eur. J. Med. Chem. 80, 228-242, (2014). DOI: 10.1016/j.ejmech.2014.04.018

10. Ha, K.; Lebedyeva, I.; Hamedzadeh, S.; Li, Z.; Quiñones, R.; Pillai, G. G.; Williams, B.; Nasajpour, A.; Martin, K.; Asiri, A. M.; Katritzky, A. R. Tandem deprotection-dimerization-macrocyclization route to C(2) symmetric cyclo-tetrapeptides. Chemistry Euro. J. 20, 4874–9 (2014). DOI: 10.1002/chem.201304262 Issue Frontispiece

9. Biswas, S.; Kayaleh, R.; Pillai, G. G.; Seon, C.; Roberts, I.; Popov, V.; Alamry, K. A.; Katritzky, A. R. Long-range chemical ligation from N→N acyl migrations in tryptophan peptides via cyclic transition states of 10- to 18-members. Chemistry Euro. J. 20, 8189–98 (2014). DOI: 10.1002/chem.201400125

8. Oliferenko, P. V.; Oliferenko, A. A.; Poda, G. I.; Osolodkin, D. I.; Pillai, G. G.; Bernier, U. R.; Tsikolia, M.; Agramonte, N. M.; Clark, G. G.; Linthicum, K. J.; Katritzky, A. R. Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay. PLoS One 8, e64547 (2013). DOI: 10.1371/journal.pone.0064547

7. Ha, K.; Lebedyeva, I.; Li, Z.; Martin, K.; Williams, B.; Faby, E.; Nasajpour, A.; Pillai, G. G.; Al-Youbi, A. O.; Katritzky, A. R. Conformationally assisted lactamizations for the synthesis of symmetrical and unsymmetrical bis-2,5-diketopiperazines. J. Org. Chem. 78, 8510–23 (2013). DOI: 10.1021/jo401235k

6. El-Gendy, B. E.-D. M., Ghazvini Zadeh, E. H., Sotuyo, A. C., Pillai, G. G. & Katritzky, A. R. α-Substitution effects on the ease of S→N-acyl transfer in aminothioesters. Chem. Biol. Drug Des. 81, 577–82 (2013). DOI: 10.1111/cbdd.12092

5. Zhong, M., Jang, M., Oliferenko, A., Pillai, G. G. & Katritzky, A. R. The SOA formation model combined with semiempirical quantum chemistry for predicting UV-Vis absorption of secondary organic aerosols. Phys. Chem. Chem. Phys. 14, 9058–66 (2012). DOI: 10.1039/C2CP23906J

4. Singh, N. K.; Pakkkianathan, B. C.; Kumar, M.; Daddam, J. R.; Jayavel, S.; Kannan, M.; Pillai, G. G.; Krishnan, M. Computational studies on molecular interactions of 6-thioguanosine analogs with anthrax toxin receptor 1. Interdiscip. Sci. 4, 183–9 (2012). DOI: 10.1007/s12539-012-0126-9

3. Ha, K.; Monbaliu, J.-C. M.; Williams, B. C.; Pillai, G. G.; Ocampo, C. E.; Zeller, M.; Stevens, C. V; Katritzky, A. R. A convenient synthesis of difficult medium-sized cyclic peptides by Staudinger mediated ring-closure. Org. Biomol. Chem. 10, 8055–8 (2012). DOI: 10.1039/C2OB25996F

2. Berhanu, W. M.; Ibrahim, M. A.; Pillai, G. G.; Oliferenko, A. A.; Khelashvili, L.; Jabeen, F.; Mirza, B.; Ansari, F. L.; Ul-Haq, I.; El-Feky, S. A.; Katritzky, A. R. Similarity analysis, synthesis, and bioassay of antibacterial cyclic peptidomimetics. Beilstein J. Org. Chem. 8, 1146–60 (2012). DOI: 10.3762/bjoc.8.128

1. Berhanu, W. M., Pillai, G. G., Oliferenko, A. A. & Katritzky, A. R. Quantitative Structure-Activity/Property Relationships: The Ubiquitous Links between Cause and Effect. Chempluschem 77, 507–517 (2012). DOI: 10.1002/cplu.201200038