Laboratory for Molecular Modeling and Drug Design

The Laboratory for Molecular Modeling and Drug Design (LabMol) was established in March 2009, at the Faculty of Pharmacy of the Federal University of Goiás. The laboratory is equipped with a powerful computer facility and molecular modeling and design softwares. At present, there are 15 members in LabMol, including 1 Professor, 1 Visiting Professor, 1 Research assistant, 1 Postdoctoral researcher, 7 Ph.D. students and 1 Master degree students, and 3 undergraduate students. The lab is generally interested on designing new drugs for the treatment of neglected tropical diseases and cancer, and also to develop new tools for predicting pharmacokinetics properties and toxicity, using the broad areas of computer-assisted drug design, cheminformatics, and structural bioinformatics.

Director

Prof. Carolina Horta Andrade, Ph.D.

Prof. Carolina Horta Andrade, Ph.D.

Lab Head

Adjunct Professor at Faculty of Pharmacy of Federal University of Goias, and head of LabMol – Laboratory for Molecular Modeling and Drug Design. She graduated in Pharmacy and got her Ph.D. degree in drugs and medicines at University of Sao Paulo (USP), with part of her PhD developed at the University of New Mexico, USA. Her research focuses on Drug Design for Neglected Diseases and Cancer, using integrated Virtual Screening (VS) approaches, QSAR models and cheminformatics and chemogenomics approaches to identify new hit compounds for these diseases. Her group is also focused on the generation of predictive tools to study metabolism and toxicity of chemical compounds. In 2014 she was awarded with the “For Women in Science” award from L’Oréal Brasil- UNESCO-ABC, and in 2015 she received the “International Rising Talents” award from L’Oréal – UNESCO. Since 2012, she is CNPq research fellow – 2 level, and is the treasurer of the Division of Medicinal Chemistry of the Brazilian Chemical Society (SBQ) (2014-2016). In 2016 she was elected Affiliated Member of the Brazilian Academy of Sciences.

Rodolpho Campos Braga

Rodolpho Campos Braga

Researcher

He has obtained his master’s degree in Pharmaceutical Sciences at the Federal University of Goias and Bachelor’s degree in Chemistry at the Federal University of Santa Maria in Brazil (2000-2004) with a major in Organic Chemistry at the Department of Organic Chemistry (Prof. Antonio L. Braga) studying the chiral organoselenium compounds in asymmetric synthesis. Nowadays, he is interested in methodologies in Medicinal Chemistry with emphasis in neglected diseases. In this context, a multidisciplinary approach between analytical technics (e.g. especially NMR), parasite inhibition and new strategies in chemical informatics and molecular modeling (e.g. QM, QM/MM, molecular dynamics, QSAR, bioinformatics) are essential. Responsible for the IT & Informatics infrastructure (hardware, network and software) at LabMol.

Prof. Eugene Muratov, Ph.D.

Prof. Eugene Muratov, Ph.D.

Visiting Professor

Research Assistant Professor and Vice-Director of Laboratory for Molecular Modeling, Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, USA. He obtained MS in Chemical Technology from Odessa National Polytechnic University in 2000 and PhD in Organic Chemistry from A.V. Bogatsky Physical-Chemical Institute NASU in 2004. Then he had postdoctoral positions in A.V. Bogatsky Physical-Chemical Institute, Odessa, Ukraine, Jackson State University, Jackson, USA; and University of North Carolina. Dr. Muratov was also working as invited researcher in S. Angelov Institute of Microbiology BAS, Sofia, Bulgaria, and University of Strasbourg, Strasbourg, France. The main areas of Dr. Muratov’s research combine methodology development and practical applications of computational tools. Theoretical areas include the development of descriptors for (nano)materials and chemical mixtures, new workflows for biomolecular data curation and analysis, novel approaches for QSAR model validation.

Katerina Varlamova, Ph.D.

Katerina Varlamova, Ph.D.

Postdoctoral researcher

She obtained her master´s degree in Chemical Technology of Pharmaceutical Substances in Odessa National Polytechnic University, Odessa, Ukraine in 2008 and PhD in Organic Chemistry from A.V. Bogatsky Physical-Chemical Institute NASU, Odessa, Ukraine in 2013. She was visiting researcher in University of Strasbourg, Strasbourg, France in 2009-2010. Then Dr. Varlamova had postdoctoral position in A.V. Bogatsky Physical-Chemical Institute NASU and was senior lecturer in Odessa National Polytechnic University. The main branch of investigation includes development of theoretical approach and models for studying structure-property relationship i.e. QSAR/QSPR analysis and molecular design of compounds with the desired characteristics. Preferences: QSAR analysis of mixtures.

Melina Mottin, Ph.D.

Melina Mottin, Ph.D.

Research Associate

Dr. Melina Mottin joined LabMol in 2016 as a Research Associate. She obteinad her Bachelor’s degree in Pharmacy at Federal University of Rio Grande do Sul (2009). She received her master‘s degree and Ph.D. in Physical Chemistry at University of Campinas (UNICAMP), Brazil, in 2012 and 2015, respectively. The main focus of her master’s and PhD was apply molecular dynamics simulations and other computational methods to study the nuclear receptor interactions with ligands and coregulatory proteins, implicated in modern life diseases, like diabetes. The main goal of her research is to find new molecules able to inhibit Zika and Dengue viruses proteins and to investigate the interaction between small molecules and proteins, through the integration of several computational strategies.

Vinícius Medeiros Alves

Vinícius Medeiros Alves

Ph.D. Student

Doctoral candidate in Pharmaceutical Innovation at the Federal University of Goiás. He has obtained his master’s degree in Pharmaceutical Sciences at the Federal University of Goiás (2014) and Bachelor’s degree in Pharmacy at the same university (2012). He attended to the University of North Carolina as a intern advised by Dr. Alexander Tropsha (2012) and to the University of Florida advised by Dr. Kennie Merz (2011). He has experience in Medicinal Chemistry, with emphasis in Molecular Modeling and Cheminformatics, mainly working with the following topics: design and development of new drug candidates, development of alternative methods (in silico) to toxicological and metabolic evaluation of chemicals, and multivariate analysis of chemical and biological datasets.

Cleber Camilo Melo-Filho

Cleber Camilo Melo-Filho

Ph.D. student

Doctoral candidate in Tropical Medicine and Public Health at the Federal University of Goiás. He has obtained his master’s degree in Pharmaceutical Sciences at the Federal University of Goiás (2014) and Bachelor’s degree in Pharmacy at the same university (2011). He has experience in Medicinal Chemistry and Neglected Tropical Diseases, with emphasis in Molecular Modeling, Chemoinformatics and Bioinformatics, mainly working in the following topics: in silico studies for design and identification of new antiparasitic drugs, in vitro evaluation of compounds against Leishmania spp.

Bruno Junior Neves

Bruno Junior Neves

Ph.D. student

Doctoral candidate in Tropical Medicine and Public Health at the Federal University of Goiás. He has obtained his master‘s degree in Pharmaceutical Sciences at the Federal University of Goiás (2011) and Bachelor’s degree in Pharmacy at the Montes Belos Faculty (2010). He has experience in Parasitology and Medicinal Chemistry, with emphasis in Bioinformatics and Cheminformatics, mainly working with the following topics: design and repositioning of new schistosomicidal drugs, development of QSAR models and in vitro and in vivo assays.

Flávia Silva

Flávia Silva

Ph.D. student

Doctoral candidate of the Graduate Program in Pharmaceutical Sciences at the Federal University of Goiás.
She obtained her bachelor’s degree in Pharmacy from the Montes Belos Faculty (2011) and her master’s degree in Pharmaceutical Sciences at the Federal University of Goiás (2015). She has experience in the field of Medicinal Chemistry, with emphasis in Molecular Modeling and Cheminformatics, mainly working in the development of alternative methods (in silico) for metabolism evaluation mediated by the cytochrome P450 of new chemical entities.

Marcelo do Nascimento Gomes

Marcelo do Nascimento Gomes

Ph.D. student

Doctoral candidate in Pharmaceutical Innovation at the Federal University of Goiás. He has obtained his master‘s degree in Pharmaceutical Sciences at the Federal University of Goiás (2009) and Bachelor’s degree in Pharmacy at the Federal University of Mato Grosso (2006). He is currently undergoing a Ph.D. sandwich training at the Institute for Tuberculosis Research (ITR) at University of Illinois at Chicago. He has experience in Medicinal Chemistry, with emphasis in Organic Synthesis and molecular modeling studies, mainly working the following topics: design and development of new antitubercular agents, development of QSAR models, organic synthesis and biological evaluation.

Arthur Carvalho

Arthur Carvalho

Ph.D. student

Doctoral candidate in Tropical Medicine and Public Health at Federal University of Goiás. He has obtained his Master’s degree in Pharmaceutical Sciences in 2015 and Bachelor’s degree in Pharmacy at the same university in 2014. He has experience in Molecular Modeling, Cheminformatics and Machine Learning methods, mainly working with the following topics: design and identification of new lead compounds to the chemotherapy of cancer and neglected diseases such as schistosomiasis.

Marília Nunes do Nascimento

Marília Nunes do Nascimento

Ph.D. student

Doctoral candidate in Tropical Medicine and Public Health at the Federal University of Goiás. She has obtained her master’s degree in Pharmaceutical Sciences at the Federal University of Goiás, Goiania, Brazil, in 2015, and has obtained her Bachelor’s degree in Pharmacy at the State University of Goiás (UEG) in 2006. She has experience in Medicinal Chemistry with emphasis on the following topics: malaria, drug design, molecular modeling, QSAR, and neglected tropical diseases.

Joyce Villa Verde Bastos Borba

Joyce Villa Verde Bastos Borba

Ph.D student

Doctoral candidate in Tropical Medicine and Public Health at the Federal University of Goiás. She has obtained her master’s degree in Tropical Medicine and Public Health at the Federal University of Goiás, Goiania, Brazil, in 2015, and has obtained her Bachelor’s degree in Pharmacy at the Federal University of Goiás in 2012. She has experience in Molecular Biology with emphasis on the following topics: paracoccidioidomycosis, antifungal, chemoproteomic, and neglected tropical diseases.

Elias Matias Laurentino

Elias Matias Laurentino

Undergraduate student

Undergraduate student in Pharmacy at Federal University of Goiás. He started his internship at Laboratory for Molecular Modeling and Drug Design (LabMol) in 2012 with a scientific initiation scholarship (2012-2014). In 2014 he spent 10 months in the US for an internship to study English. He has experience in Medicinal Chemistry, with emphasis on design of new antiparasitic agents focusing on neglected tropical diseases such as Chagas disease and Leishmaniasis.

Claudio Brenner Sales Sena

Claudio Brenner Sales Sena

Undergraduate student

Undergraduate student in Pharmacy at Federal University of Goiás. He started his internship at Laboratory for Molecular Modeling and Drug Design (LabMol) in 2016 with a scientific initiation scholarship. He has experience in Biophysics with emphasis on studying changes on membrane dynamics an hemolytic potential of Neurolidol and Miltefosin at 2015. He also has experience in Organic Chemistry by a scientific initiation on organic semi-synthesis of natural products in 2014 and an internship on Organic chemistry II discipline as a monitor on FF- UFG at 2015/2016.

Driele Cunha de Paiva Almeida

Driele Cunha de Paiva Almeida

Undergraduate student

Undergraduate student in Pharmacy at Federal University of Goiás. She started her internship at Laboratory for Molecular Modeling and Drug Design (LabMol) in 2016 with a scientific initiation scholarship. She has experience in Medicinal Chemistry, with emphasis on design of new antitumor agents.

Former Students

Meryck Silva

Meryck Silva

Undergraduate student

Undergraduate student in Pharmacy at the Pontifical Catholic University of Goiás (PUC-GO). He is currently granted with as scholarship of the scientific initiative of CNPq at the Federal University of Goiás (UFG). He has experience in Medicinal Chemistry, with emphasys in Cheminformatics, working on the development of QSAR models for the toxicological evaluation of chemicals.

Marina Rocha Martins

Marina Rocha Martins

Scientific initiation (Undergrad student - 2013)
Diego Cabral Silva

Diego Cabral Silva

Master (2015)
Karlla Gonçalves Macedo

Karlla Gonçalves Macedo

Master (2014)
Ney Ramos Toledo

Ney Ramos Toledo

Scientific initiation (Undergrad student 2011-2015)
Renata Vieira Bueno

Renata Vieira Bueno

Master (2013); Current position: Ph.D. student (IFSC-USP)
Mariana Cortes de Sousa

Mariana Cortes de Sousa

Master (2012); Current position: TR at LAS do Brasil

Laboratory for Molecular Modeling and Drug Design, Faculty of Pharmacy, Federal University of Goiás

Rua 240, Qd. 87, Setor Leste Universitário, Goiânia, Goiás 74605-170, Brazil.

Tel: +55 62 3209-6451; Fax: +55 62 3209 6037