Publications

In order to succeed, people need a sense of self-efficacy, to struggle together with resilience to meet the inevitable obstacles and inequities of life.

2016

38. Illustrating and homology modeling the proteins of the Zika virus. Ekins, S.; Liebler, J.; Neves, B. J.; Lewis, W. G.; Coffee, M.; Bienstock, R.; Southan, C.; Andrade, C. H. F1000Research 2016, 5 (275), 1–13. 10.12688/f1000research.8213.1

37. Open Drug Discovery for the Zika Virus. Ekins, S.; Mietchen, D.; Coffee, M.; Stratton, T.; Freundlich, J.; Freitas-Junior, L.; Muratov, E.; Siqueira-Neto, J.; Williams, A.; Andrade, C. H.  F1000Research 2016, 5 (150), 1–12. 10.12688/f1000research.8013.1

2015

36. Pred-hERG: A novel web-accessible computational tool for predicting cardiac toxicity. Braga, R.C.; Alves, V.M.; Silva, M.F.B.; Muratov, E.; Fourches, D.; Liao, L.M.; Tropsha, A.; Andrade, C.H. Mol. Inf. 2015, 34, 698-701. 10.1002/minf.201500040

35. In silico repositioning chemogenomics strategy identifies new drugs with potential activity against multiple life stages of Schistosoma mansoni. Neves, B. J.; Braga, R. C.; Bezerra, J. C. B.; Cravo, P.; Andrade, C. H.  PLoS Negl. Trop. Dis. 20159, e3435. 10.1371/journal.pntd.0003435

34. Natural products as leads in schistosome drug discovery. Neves, B. J.; Andrade, C. H.; Cravo, P. V. L.  Molecules, 201520, 1872-1903. 10.3390/molecules20021872

33. Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds. Alves, V. M.; Muratov, E.; Fourches, D.; Strickland, J.; Kleinstreuer, N.; Andrade, C. H.; Tropsha, A. Toxicol. Appl. Pharmacol. 2015, 284, 262-272. 10.1016/j.taap.2014.12.014

32. Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization. Alves, V. M.; Muratov, E.; Fourches, D.; Strickland, J.; Kleinstreuer, N.; Andrade, C. H.; Tropsha, A. Toxicol. Appl. Pharmacol. 2015, 284, 273-280. 10.1016/j.taap.2014.12.013

31. Blocking the L-type Ca2+ channel (Cav 1.2) is the key mechanism for the vascular relaxing effect of Pterodon spp. and its isolated diterpene methyl-6α-acetoxy-7β-hydroxyvouacapan-17β-oate. Reis, C. F.; Andrade, D. M. L.; Neves, B. J.; Oliveira, L. A. R.; Pinho, J. F.; Silva, L. P.; Cruz, J. S.; Bara, M. T. F.; Andrade, C.H.; Rocha, M. L. Pharmacol. Res. 2015, 100, 242-249. 10.1016/j.phrs.2015.08.007

2014

30. Editorial (Thematic Issue: Drug metabolism, toxicology experimental determination and theoretical prediction): challenges and perspectives from a medicinal chemistry point of view. Andrade, C. H.; Braga, R. C. Curr. Top. Med. Chem. 2014, 14, 1323–1324. 10.2174/1568026614666140506114019

29. In silico prediction of drug metabolism by P450. Andrade, C. H.; Silva, D. C.; Braga, R. C. Curr. Drug Metab. 2014, 15, 514–525, 2014. 10.2174/1389200215666140908102530

28. Virtual Screening Strategies in Medicinal Chemistry: The state of the art and current challenges. Braga, R. C.; Alves, V. M.; Silva, A. C.; Nascimento, M. N.; Silva, F. C.; Liao, L. M.; Andrade, C. H. Curr. Top. Med. Chem. 2014, 14, 1899-191210.2174/1568026614666140929120749  

27. Tuning hERG out: Antitarget QSAR Models for Drug Development. Braga, R.C.; Alves, V. M.; Silva, M. F. B.; Muratov, E.; Fourches, D.; Tropsha, A.; Andrade, C. H. Curr. Top. Med. Chem. 2014, 14, 1399–1415. 10.2174/1568026614666140506124442

26. New Tuberculostatic Agents Targeting Nucleic Acid Biosynthesis: Drug Design using QSAR Approaches. Bueno, R.V; Braga, R.C.; Segretti, N.D.; Ferreir, E.I.; Trossini, G.H.G.; Andrade, C.H. Curr. Pharm. Des. 201420, 27, 4474-4485. 10.2174/1381612819666131118170238

25.  3D-QSAR Approaches in Drug Design: Perspectives to Generate Reliable CoMFA Models. Melo-Filho, C. C.; Braga, R. C.; Andrade, C. H. Curr. Comput. Aided. Drug Des. 201410, 148-159. 10.2174/1573409910666140410111043

24. Advances in methods for predicting phase I metabolism of polyphenols. Melo-Filho, C. C.; Braga, R. C.; Andrade, C. H. Curr. Drug Metab. 201415, 120–126. 10.2174/1389200215666140130125339

2013

23. Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies. Bueno, R. V; Toledo, N. R.; Neves, B. J.; Braga, R. C.; Andrade, C. H. J. Mol. Model. 2013, 19, 179–192. 10.1007/s00894-012-1527-8

22. Assessing the Performance of 3D Pharmacophore Models in Virtual Screening: How Good are They? Braga, R. C.; Andrade, C. H. Curr. Top. Med. Chem. 2013, 13, 1127–1138. 10.2174/1568026611313090010

21. Anti-inflammatory and antinociceptive activities of LQFM002 – A 4-nerolidylcatechol derivative. Costa, E. A.; Lino, R. C.; Gomes, M. N.; Nascimento, M. V. M.; Florentino, I. F.; Galdino, P. M.; Andrade, C. H.; Rezende, K. R.; Magalhães, L. O.; Menegatti, R. Life Sci. 2013, 92, 237–244. 10.1016/j.lfs.2012.12.003

20. Biotransformation of LASSBio-579 and pharmacological evaluation of p-hydroxylated metabolite a N-phenylpiperazine antipsychotic lead compound. Gomes, T. F.; Pompeu, T. E. T.; Rodrigues, D. a; Noël, F.; Menegatti, R.; Andrade, C. H.; Sabino, J. R.; Gil, E. S.; Dalla Costa, T.; Betti, A. H.; Antonio, C. B.; Rates, S. M. K.; Fraga, C. a M.; Barreiro, E. J.; de Oliveira, V. Eur. J. Med. Chem. 2013, 62, 214–221. 10.1016/j.ejmech.2012.08.011

19. Anti-inflammatory effect of (E)-4-(3,7-dimethylocta-2,6-dienylamino)phenol, a new derivative of 4-nerolidylcatechol. Lino, R. C.; Martins, F. I.; Florentino, I. F.; Nascimento, M. V. M.; Galdino, P. M.; Andrade, C. H.; Rezende, K. R.; Menegatti, R.; Costa, E. A. J. Pharm. Pharmacol. 2013, 65, 133–141. 10.1111/j.2042-7158.2012.01582.x

18. Discovery of new potential hits of Plasmodium falciparum enoyl-ACP reductase through ligand- and structure-based drug design approaches. Neves, B. J.; Bueno, R. V.; Braga, R. C.; Andrade, C. H. Bioorg. Med. Chem. Lett. 2013, 23, 2436–2441. 10.1016/j.bmcl.2013.02.006

17. Synthesis, Docking Studies, Pharmacological Activity and Toxicity of a Novel Pyrazole Derivative (LQFM 021)—Possible Effects on Phosphodiesterase. Martins, D. R.; Pazini, F.; Alves, V. M.; Moura, S. S.; Lião, L. M; Magalhães, M. T. Q.; Valadares, M. C.; Andrade, C. H.; Menegatti, R.; Rocha, M. L. Chem. Pharm. Bull. 2013, 61, 524–531. 10.1248/cpb.c12-01016

16. In silico metabolism studies of dietary flavonoids by CYP1A2 and CYP2C9. Sousa, M. C. M.; Braga, R. C. R. R. C.; Cintra, B. A. S. B.; de Oliveira, V.; Andrade, C. H. Food Res. Int. 2013, 50, 102–110. 10.1016/j.foodres.2012.09.027

2012

15. Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone. Braga, R. C.; Alves, V. M.; Fraga, C. a M.; Barreiro, E. J.; de Oliveira, V.; Andrade, C. H. J. Mol. Model. 201218, 2065–2078. 10.1007/s00894-011-1219-9

14. QSAR and QM/MM approaches applied to drug metabolism prediction. Braga, R. C.; Andrade, C. H. Mini Rev. Med. Chem. 201212, 573–582. 10.2174/138955712800493807

13. Cyclic Voltammetry and Computational Chemistry Studies on the Evaluation of the Redox Behavior of Parabens and other Analogues. Gil, E. de S.; Andrade, C. H.; Barbosa, N. L.; Braga, R. C.; Serrano, S. H. P. J. Braz. Chem. Soc. 201223, 565–572. 10.1590/s0103-50532012000300025

2011

12. Twenty-six years of HIV science: an overview of anti-HIV drugs metabolism. Andrade, C. H.; Freitas, L. M. de; Oliveira, V. Brazilian J. Pharm. Sci. 201147, 209–230.

11. Estudos de QSAR-3D para uma série de análogos à timidina com atividade tuberculostática. Bueno, R. V.; Braga, R. C.; Toledo, N. R.; Andrade, C. H. Rev. da Univ. Val. do Rio Verde 2011910.5892/ruvrv.2011.93.0813

2010

10. 3D-Pharmacophore mapping of thymidine-based inhibitors of TMPK as potential antituberculosis agents. Andrade, C. H.; Pasqualoto, K. F. M.; Ferreira, E. I.; Hopfinger, A. J. J. Comput. Aided. Mol. Des. 201024, 157–172. 10.1007/s10822-010-9323-y

9. 4D-QSAR: perspectives in drug design. Andrade, C. H.; Pasqualoto, K. F. M.; Ferreira, E. I.; Hopfinger, A. J. Molecules 201015, 3281–3294. 10.3390/molecules15053281

8. Modelagem molecular no ensino de química farmacêutica. Andrade, C. H.; Trossini, G. H. G.; Ferreira, E. I. Revista Eletrônica de Farmácia 2010, 1, 1–23.

7. Identification of desvenlafaxine, the major active metabolite of venlafaxine, in extended-release capsules. Carneiro, W. J.; Andrade, C. H.; Braga, R. C.; de Oliveira, V. Revista Eletrônica de Farmácia 20101, 39-53.

6. Structure-based prediction and biosynthesis of the major mammalian metabolite of the cardioactive prototype LASSBio-294. Carneiro, E. O.; Andrade, C. H.; Braga, R. C.; Tôrres, A. C. B.; Alves, R. O.; Lião, L. M.; Fraga, C. a M.; Barreiro, E. J.; de Oliveira, V. Bioorg. Med. Chem. Lett. 201020, 3734–3736. 10.1016/j.bmcl.2010.04.073

5. Design of new dopamine D2 receptor ligands: biosynthesis and pharmacological evaluation of the hydroxylated metabolite of LASSBio-581. Pazini, F.; Menegatti, R.; Sabino, J. R.; Andrade, C. H.; Neves, G.; Rates, S. M. K.; Noël, F.; Fraga, C. a M.; Barreiro, E. J.; de Oliveira, V. Bioorg. Med. Chem. Lett. 201020, 2888–2891. 10.1016/j.bmcl.2010.03.034

2009

4. Rational design and 3D-pharmacophore mapping of 5’-thiourea-substituted alpha-thymidine analogues as mycobacterial TMPK inhibitors. Andrade, C. H.; Pasqualoto, K. F. M.; Ferreira, E. I.; Hopfinger, A. J. J. Chem. Inf. Model. 2009, 49, 1070–1078. 10.1021/ci8004622

2008

3. Three-Dimensional Quantitative Structure-Activity Relationships for a Large Series of Potent Antitubercular Agents. Andrade, C.; Salum, L.; Mesquita Pasqualoto, K.; Ferreira, E.; Andricopulo, A. Lett. Drug Des. Discov. 2008, 5, 377–387. 10.2174/157018008785777289

2. Fragment-based and classical quantitative structure-activity relationships for a series of hydrazides as antituberculosis agents. Andrade, C. H.; Salum, L. de B.; Castilho, M. S.; Pasqualoto, K. F. M.; Ferreira, E. I.; Andricopulo, A. D. Mol. Divers. 2008, 12, 47–59. 10.1007/s11030-008-9074-z

1. Abordagem racional no planejamento de novos tuberculostáticos: inibidores da InhA, enoil-ACP redutase do M. tuberculosis. Andrade, C. H.; Pasqualoto, K. F. M.; Zaim, M. H.; Ferreira, E. I. Rev. Bras. Ciências Farm. 2008, 44, 167–179.