Ab Initio and DFT Computational Study …
231
relevant to further studies of the biological activity because of the roles often played
by H-bonds.
The structures of the molecules considered here are substantially different from
those of the ACPLs studied so far, above all because of the different nature of the BDE
substituent. The fact that the patterns identified for these molecules are consistent
with those that had been identified for ACPLs as a class of compounds expands
the validity range of those findings to molecules with more complex substituents.
This, in turn, enhances the overall predictive potentialities of the results on ACPLs,
increasing their suitability for use in the design of new ACPLs, whether meant for
pharmaceutical purposes or for other uses of interest.
Acknowledgements The authors express their gratitude to the Centre for High Performance Computing (CHPC, South Africa) for providing the computational resources used to conduct this work
and to Dr. Caterina Ghio, of the Institute for Physico-chemical Processes (Pisa, Italy) for fruitful
interactions. N. Tshilande is grateful to the National Research Foundation (NRF, South Africa) for
a scholarship for 2018 (DST-NRF Innovation Master’s Scholarship, grant number 113676) and to
the Sasol Inzalo Foundation for additional support.
References
1. Simon LS (1996) Curr Opin Rheumatol 15:169–175
2. Massó González EL, Patrignani P, Tacconelli S, García Rodríguez LA (2010) Arthritis Rheum
15:1592–601
3. Hernández-Díaz S, Rodríguez LA (2000) Arch Int Med 160:2093–9
4. Cappelli C, Mennucci B, Monti S (2005) J Phys Chem A 109:1933–1943
5. Gomes CA, Girão da Cruz T, Andrade JL, Milhazes N, Borges F, Marques MPM (2003) J Med
Chem 46:5395–5401
6. Sergediene E, Jonsson K, Szymusiak H, Tyrakowska B, Rietjens ICM, Cenas N (1999) FEBS
Lett 462:392–396
7. Alagona G, Ghio C (2009) Phys Chem Phys 11:776–790
8. Verotta L (2002) Phytochem Rev 1:389–407
9. Singh IP, Bharate SB (2006) Nat Prod Rep 23:558–91
10. Mammino L, Kabanda MM (2007) J Mol Struct (Theochem) 805:39–52
11. Mammino L, Kabanda MM (2008) Int J Quantum Chem 108:1772–1791
12. Mammino L, Kabanda MM (2009) J Mol Struct (Theochem) 901:210–219
13. Mammino L, Kabanda MM (2009) J Phys Chem A 113:15064–77
14. Mammino L, Kabanda MM (2010) Int J Quant Chem 110:2378–2390
15. Kabanda MM, Mammino L (2012) Int J Quant Chem 112:3691–3702
16. Mammino L, Kabanda MM (2012) Int J Quant Chem 112:2650–2658
17. Mammino L, Kabanda MM (2013) Mol Sim 39:1–13
18. Mammino L (2013) J Mol Model 19:2127–2142
19. Mammino L (2014) Curr Bio Comp 10:163–180
20. Mammino L (2015) Curr Phys Chem 5:274–293
21. Mammino L (2017) Molecules 22:1294. https://doi.org/10.3390/molecules22081294
22. Peña Á, Yosa J, Cuesta-Astroz Y, Acevedo O, Lareo L, García-Vallejo F (2012) Universitas
Scientiarum 17:5–15
23. Makola MM, Dubery IA, Koorsen G, Steenkamp PA, Kabanda MM, du Preez LL, Madala NE
(2016) Evidence-based complementary and alternative medicine
231
relevant to further studies of the biological activity because of the roles often played
by H-bonds.
The structures of the molecules considered here are substantially different from
those of the ACPLs studied so far, above all because of the different nature of the BDE
substituent. The fact that the patterns identified for these molecules are consistent
with those that had been identified for ACPLs as a class of compounds expands
the validity range of those findings to molecules with more complex substituents.
This, in turn, enhances the overall predictive potentialities of the results on ACPLs,
increasing their suitability for use in the design of new ACPLs, whether meant for
pharmaceutical purposes or for other uses of interest.
Acknowledgements The authors express their gratitude to the Centre for High Performance Computing (CHPC, South Africa) for providing the computational resources used to conduct this work
and to Dr. Caterina Ghio, of the Institute for Physico-chemical Processes (Pisa, Italy) for fruitful
interactions. N. Tshilande is grateful to the National Research Foundation (NRF, South Africa) for
a scholarship for 2018 (DST-NRF Innovation Master’s Scholarship, grant number 113676) and to
the Sasol Inzalo Foundation for additional support.
References
1. Simon LS (1996) Curr Opin Rheumatol 15:169–175
2. Massó González EL, Patrignani P, Tacconelli S, García Rodríguez LA (2010) Arthritis Rheum
15:1592–601
3. Hernández-Díaz S, Rodríguez LA (2000) Arch Int Med 160:2093–9
4. Cappelli C, Mennucci B, Monti S (2005) J Phys Chem A 109:1933–1943
5. Gomes CA, Girão da Cruz T, Andrade JL, Milhazes N, Borges F, Marques MPM (2003) J Med
Chem 46:5395–5401
6. Sergediene E, Jonsson K, Szymusiak H, Tyrakowska B, Rietjens ICM, Cenas N (1999) FEBS
Lett 462:392–396
7. Alagona G, Ghio C (2009) Phys Chem Phys 11:776–790
8. Verotta L (2002) Phytochem Rev 1:389–407
9. Singh IP, Bharate SB (2006) Nat Prod Rep 23:558–91
10. Mammino L, Kabanda MM (2007) J Mol Struct (Theochem) 805:39–52
11. Mammino L, Kabanda MM (2008) Int J Quantum Chem 108:1772–1791
12. Mammino L, Kabanda MM (2009) J Mol Struct (Theochem) 901:210–219
13. Mammino L, Kabanda MM (2009) J Phys Chem A 113:15064–77
14. Mammino L, Kabanda MM (2010) Int J Quant Chem 110:2378–2390
15. Kabanda MM, Mammino L (2012) Int J Quant Chem 112:3691–3702
16. Mammino L, Kabanda MM (2012) Int J Quant Chem 112:2650–2658
17. Mammino L, Kabanda MM (2013) Mol Sim 39:1–13
18. Mammino L (2013) J Mol Model 19:2127–2142
19. Mammino L (2014) Curr Bio Comp 10:163–180
20. Mammino L (2015) Curr Phys Chem 5:274–293
21. Mammino L (2017) Molecules 22:1294. https://doi.org/10.3390/molecules22081294
22. Peña Á, Yosa J, Cuesta-Astroz Y, Acevedo O, Lareo L, García-Vallejo F (2012) Universitas
Scientiarum 17:5–15
23. Makola MM, Dubery IA, Koorsen G, Steenkamp PA, Kabanda MM, du Preez LL, Madala NE
(2016) Evidence-based complementary and alternative medicine