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.

2017

53. Chemical Toxicity Prediction for Major Classes of Industrial Chemicals: Is It Possible to Develop Universal Models Covering Cosmetics, Drugs, and Pesticides? Alves, V. M.; Muratov, E. N.; Zakharov, A. V.; Muratov, N. N.; Andrade, C. H.; Tropsha, A. Food Chem. Toxicol. 2017, Just accep.

52. Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals. Braga, R. C.; Alves, V. M.; Muratov, E. N.; Strickland, J.; Kleinstreuer, N.; Tropsha, A.; Andrade, C. H. J. Chem. Inf. Model. 2017, 57 (5), 1013–1017.

51. Antitrypanosomal Activity and Evaluation of the Mechanism of Action of Dehydrodieugenol Isolated from Nectandra Leucantha (Lauraceae) and Its Methylated Derivative against Trypanosoma Cruzi. Grecco, S. S.; Costa-Silva, T. A.; Jerz, G.; de Sousa, F. S.; Alves Conserva, G. A.; Mesquita, J. T.; Galuppo, M. K.; Tempone, A. G.; Neves, B. J.; Andrade, C. H.; Cunha, R. L. O. R.; Uemi, M.; Sartorelli, P.; Lago, J. H. G. Phytomedicine 2017, 24, 62–67.

50. Molecular Dynamics Simulations of Zika Virus NS3 Helicase: Insights into RNA Binding Site Activity. Mottin, M.; Braga, R. C.; da Silva, R. A.; Silva, J. H. M. da; Perryman, A. L.; Ekins, S.; Andrade, C. H. Biochem. Biophys. Res. Commun. 2017.

49. Design, Synthesis, Biological Evaluation and X-Ray Structural Studies of Potent Human Dihydroorotate Dehydrogenase Inhibitors Based on Hydroxylated Azole Scaffolds. Sainas, S.; Pippione, A. C.; Giorgis, M.; Lupino, E.; Goyal, P.; Ramondetti, C.; Buccinnà, B.; Piccinini, M.; Braga, R. C.; Andrade, C. H.; Andersson, M.; Moritzer, A.-C.; Friemann, R.; Mensa, S.; Al-Kadaraghi, S.; Boschi, D.; Lolli, M. L. Eur. J. Med. Chem. 2017, 129, 287–302.

48. Computer-Aided Discovery of Two Novel Chalcone-like Compounds Active and Selective against Leishmania Infantum. Gomes, M. N.; Alcântara, L. M.; Neves, B. J.; Melo-Filho, C. C.; Freitas-Junior, L. H.; Moraes, C. B.; Ma, R.; Franzblau, S. G.; Muratov, E.; Andrade, C. H. Bioorg. Med. Chem. Lett. 2017, 27 (11), 2459–2464.

47. QSAR-Driven Design, Synthesis and Discovery of Potent Chalcone Derivatives with Antitubercular Activity. Gomes, M. N.; Braga, R. C.; Grzelak, E. M.; Neves, B. J.; Muratov, E.; Ma, R.; Klein, L. L.; Cho, S.; Oliveira, G. R.; Franzblau, S. G.; Andrade, C. H. Eur. J. Med. Chem. 2017, 137, 126–138.

2016

46. Alarms about Structural Alerts. Alves, V. M.; Muratov, E. N.; Capuzzi, S. J.; Politi, R.; Low, Y.; Braga, R. C.; Zakharov, A. V.; Sedykh, A.; Mokshyna, E.; Farag, S.; Andrade, C. H.; Kuz’min, V. E.; Fourches, D.; Tropsha, A.  Green Chem. 2016, 18 (16), 4348–4360.

45. QSAR Models of Human Data Can Enrich or Replace LLNA Testing for Human Skin Sensitization. Alves, V. M.; Capuzzi, S. J.; Muratov, E. N.; Braga, R. C.; Thornton, T. E.; Fourches, D.; Strickland, J.; Kleinstreuer, N.; Andrade, C. H.; Tropsha, A.  Green Chem. 2016, 18 (24), 6501–6515.

44. Evaluation of Cytotoxic Effect of the Combination of a Pyridinyl Carboxamide Derivative and Oxaliplatin on NCI-H1299 Human Non-Small Cell Lung Carcinoma Cells. Teixeira, S. F.; de Azevedo, R. A.; Silva, A. C.; Braga, R. C.; Jorge, S. D.; Barbuto, J. A. M.; Andrade, C. H.; Ferreira, A. K. Biomed. Pharmacother. 2016, 84, 1019–1028.

43. OpenZika: An IBM World Community Grid Project to Accelerate Zika Virus Drug Discovery. Ekins, S.; Perryman, A. L.; Andrade, C. H. PLoS Negl. Trop. Dis. 2016, 10 (10), e0005023.

42. Analogues of Marine Guanidine Alkaloids Are in Vitro Effective against Trypanosoma Cruzi and Selectively Eliminate Leishmania (L.) Infantum Intracellular Amastigotes. Martins, L. F.; Mesquita, J. T.; Pinto, E. G.; Costa-Silva, T. A.; Borborema, S. E. T.; Galisteo Junior, A. J.; Neves, B. J.; Andrade, C. H.; Shuhaib, Z. Al; Bennett, E. L.; Black, G. P.; Harper, P. M.; Evans, D. M.; Fituri, H. S.; Leyland, J. P.; Martin, C.; Roberts, T. D.; Thornhill, A. J.; Vale, S. A.; Howard-Jones, A.; Thomas, D. A.; Williams, H. L.; Overman, L. E.; Berlinck, R. G. S.; Murphy, P. J.; Tempone, A. G.  J. Nat. Prod. 2016, 79 (9), 2202–2210.

41. Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening. Neves, B. J.; Dantas, R. F.; Senger, M. R.; Melo-Filho, C. C.; Valente, W. C. G.; de Almeida, A. C. M.; Rezende-Neto, J. M.; Lima, E. F. C.; Paveley, R.; Furnham, N.; Muratov, E.; Kamentsky, L.; Carpenter, A. E.; Braga, R. C.; Silva-Junior, F. P.; Andrade, C. H. J. Med. Chem. 2016, 59 (15), 7075–7088.

40. Modern Approaches to Accelerate Discovery of New Antischistosomal Drugs. Neves, B. J.; Muratov, E.; Machado, R. B.; Andrade, C. H.; Cravo, P. V. L.  Expert Opin. Drug Discov. 2016, 11 (6), 557–567.

39. QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma Mansoni. Melo-Filho, C. C.; Dantas, R. F.; Braga, R. C.; Neves, B. J.; Senger, M. R.; Valente, W. C. G.; Rezende-Neto, J. M.; Chaves, W. T.; Muratov, E. N.; Paveley, R. A.; Furnham, N.; Kamentsky, L.; Carpenter, A. E.; Silva-Junior, F. P.; Andrade, C. H. J. Chem. Inf. Model. 2016, 56 (7), 1357–1372.

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.