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.

2018

63. In Silico Chemogenomics Drug Repositioning Strategies for Neglected Tropical Diseases. Andrade, C. H.; Neves, B. J.; Melo-Filho, C. C.; Rodrigues, J.; Silva, D. C.; Braga, R. C.; Cravo, P. V. L. Curr. Med. Chem. 2018, just accep.

62. A Perspective and a New Integrated Computational Strategy for Skin Sensitization Assessment. Alves, V. M.; Capuzzi, S. J.; Braga, R. C.; Borba, J. V. B.; Silva, A. C.; Luechtefeld, T.; Hartung, T.; Andrade, C. H.; Muratov, E. N.; Tropsha, A. ACS Sustain. Chem. Eng. 2018, 6, 2845–2859.

61. QSAR-Driven Design and Discovery of Novel Compounds With Antiplasmodial and Transmission Blocking Activities. Lima, M. N. N.; Melo-Filho, C. C.; Cassiano, G. C.; Neves, B. J.; Alves, V. M.; Braga, R. C.; Cravo, P. V. L.; Muratov, E. N.; Calit, J.; Bargieri, D. Y.; Costa, F. T. M.; Andrade, C. H. Front. Pharmacol. 2018, 9.

60. Development of Web and Mobile Applications for Chemical Toxicity Prediction. Alves, V.; Braga, R.; Muratov, E.; Andrade, C.  J. Braz. Chem. Soc. 2018, 29, 982–988.

59. Quimioinformática: Uma Introdução. Alves, V.; Braga, R.; Muratov, E.; Andrade, C. Quim. Nova 2018, 41, 202–212.

58. Computational Approaches for Predicting hERG Activity. Alves, V. M.; Braga, R. C.; Andrade, C. H.  In Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals; Ekins, S., Ed.; Wiley: Hoboken, 2018; pp. 71–91.

57. 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. 2018, 112, 526-534. 10.1016/j.fct.2017.04.008

56. A Evolução Da Química Medicinal No Brasil: Avanços Nos 40 Anos Da Sociedade Brasileira de Química. Amaral, A. T.; Andrade, C. H.; Kummerle, A.; Guido, R. V. C. Quim. Nova 2018, 41 (2), 202-212. 10.21577/0100-4042.20170075

2017

55. Chalcone Derivatives: Promising Starting Points for Drug Design. Gomes, M.; Muratov, E.; Pereira, M.; Peixoto, J.; Rosseto, L.; Cravo, P.; Andrade, C.; Neves, B. Molecules 2017, 22 (8), 1210.  10.3390/molecules22081210

54. Neolignans from Leaves of Nectandra Leucantha (Lauraceae) Display in Vitro Antitrypanosomal Activity via Plasma Membrane and Mitochondrial Damages. Grecco, S. S.; Costa-Silva, T. A.; Jerz, G.; de Sousa, F. S.; Londero, V. S.; Galuppo, M. K.; Lima, M. L.; Neves, B. J.; Andrade, C. H.; Tempone, A. G.; Lago, J. H. G. Chem. Biol. Interact. 2017, 277, 55–61. 10.1016/j.cbi.2017.08.017

53. 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. 10.1016/j.bbrc.2017.03.070

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. 10.1021/acs.jcim.7b00194

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. 10.1016/j.phymed.2016.11.015

50. 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. 10.1016/j.ejmech.2017.02.017

49. 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. 10.1016/j.bmcl.2017.04.010

48. 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. 10.1016/j.ejmech.2017.05.026

2016

47. 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. 10.1039/C6GC01492E

46. 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. 10.1039/C6GC01836J

45. The Antidepressant Drug Paroxetine as a New Lead Candidate in Schistosome Drug Discovery. Neves, B. J.; Dantas, R. F.; Senger, M. R.; Valente, W. C. G.; Rezende-Neto, J. de M.; Chaves, W. T.; Kamentsky, L.; Carpenter, A.; Silva-Junior, F. P.; Andrade, C. H.  Med. Chem. Commun. 2016, 7 (6), 1176–1182. 10.1039/C5MD00596E

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. 10.1016/j.biopha.2016.10.025

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. 10.1371/journal.pntd.0005023

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. 10.1021/acs.jnatprod.6b00256

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. 10.1021/acs.jmedchem.5b02038

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. 10.1080/17460441.2016.1178230

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. 10.1021/acs.jcim.6b00055

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. 2015, 9, 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, 2015, 20, 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, 1899-1912. 10.2174/1568026614666140929120749  

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. 2014, 20, 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. 2014, 10, 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. 2014, 15, 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. 2012, 18, 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. 2012, 12, 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. 2012, 23, 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. 2011, 47, 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 2011, 9. 10.5892/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. 2010, 24, 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 2010, 15, 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 2010, 1, 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. 2010, 20, 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. 2010, 20, 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.