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STRUCTURAL ANALYSIS AND MOLECULAR MODELING STUDIES FOR NATURAL AND SYNTHETIC LIGANTS RELATED TO NEGLECTED DISEASES

Grant number: 16/24524-7
Support Opportunities:Regular Research Grants
Duration: June 01, 2017 - December 31, 2020
Field of knowledge:Biological Sciences - Biophysics - Molecular Biophysics
Principal Investigator:Kathia Maria Honorio
Grantee:Kathia Maria Honorio
Host Institution: Escola de Artes, Ciências e Humanidades (EACH). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated researchers:João Henrique Ghilardi Lago ; Patrícia Rufino Oliveira

Abstract

Neglected diseases are considered a serious and growing public health problem in developing countries because of the increased prevalence, morbidity, and mortality. Thus, this project proposes structural and molecular modeling studies for natural and synthetic substances involved in important neglected diseases, such as Chagas' disease and leishmaniasis. The main objective of this study is to understand the molecular factors involved during the interaction of known ligands and some biological targets, as well as planning new bioactive substances, drug candidates to treat diseases such as Chagas' disease and leishmaniasis. In this way, two main approaches will be used: (1) study of the relationships between chemical structure and biological activity of compound sets with known biological properties, and (2) molecular docking and virtual screening using the structures of some biological targets related to neglected diseases. For this, advanced computational methodologies will be used in the process of discovery and development of potential ligands of biological targets. Among the computational methodologies that will be used throughout this project, we highlight: (i) methods of quantum mechanics, used to obtain molecular properties; (Ii) statistical methods of analysis, used during multivariate data analyses; (Iii) molecular docking and virtual screening techniques, used to evaluate the factors that govern the interactions between bioactive ligands and biological targets. Therefore, the use of advanced computational methodologies will be of fundamental importance for the planning of new bioactive ligands that can be considered as potential candidates for the treatment of neglected diseases. (AU)

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Scientific publications (20)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DE ANGELO, RAFAELA MOLINA; ALMEIDA, MICHELL DE OLIVEIRA; DE PAULA, HEBERTH; HONORIO, KATHIA MARIA. Studies on the Dual Activity of EGFR and HER-2 Inhibitors Using Structure-Based Drug Design Techniques. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 19, n. 12, . (16/24524-7, 18/06680-7, 16/18840-3)
DO CARMO, ALINE LAGOEIRO; BETTANIN, FERNANDA; ALMEIDA, MICHELL ALMEIDA; PANTALEAO, SIMONE QUEIROZ; RODRIGUES, TIAGO; HOMEM-DE-MELLO, PAULA; HONORIO, KATHIA MARIA. Competition Between Phenothiazines and BH3 Peptide for the Binding Site of the Antiapoptotic BCL-2 Protein. FRONTIERS IN CHEMISTRY, v. 8, . (06/00995-9, 16/07367-5, 17/23416-9, 16/24524-7, 17/10118-0)
DA SILVA, ALDINEIA P.; CHIARI, LAISE P. A.; GUIMARAES, AMANDA R.; HONORIO, KATHIA M.; DA SILVA, ALBERICO B. F.. New D2R partial agonist candidates: an in silico approach from statistical models, molecular docking, and ADME/Tox properties. STRUCTURAL CHEMISTRY, . (16/24524-7, 13/07375-0)
DE ANGELO, RAFAELA MOLINA; ALMEIDA, MICHELL DE OLIVEIRA; DE PAULA, HEBERTH; HONORIO, KATHIA MARIA. Studies on the Dual Activity of EGFR and HER-2 Inhibitors Using Structure-Based Drug Design Techniques. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 19, n. 12, p. 16-pg., . (16/24524-7, 16/18840-3, 18/06680-7)
RIBEIRO, RAYSSA; ELOY, MARIANA A.; FRANCISCO, CARLA S.; JAVARINI, CLARA L.; AYUSSO, GABRIELA M.; FONSECA, VICTOR DA ROCHA; ROMAO, WANDERSON; REGASINI, LUIS O.; ARAUJO, SHEILA C.; ALMEIDA, MICHELL O.; et al. lavonoid Derivatives Targeting BCR-ABL Kinase: Semisynthesis, Molecular Dynamic Simulations and Enzymatic Inhibitio. CURRENT TOPICS IN MEDICINAL CHEMISTRY, v. 21, n. 22, p. 1999-2017, . (17/10118-0, 16/24524-7)
ALMEIDA, MICHELL O.; FARIA, SERGIO H. D. M.; HONORIO, KATHIA M.. An electronic point of view on the inhibition of ALK-5 by bioactive candidates related to cancer. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 5, . (14/27189-9, 16/24524-7, 17/10118-0)
DA SILVA, ALDINEIA P.; CHIARI, LAISE P. A.; GUIMARAES, AMANDA R.; HONORIO, KATHIA M.; DA SILVA, ALBERICO B. F.. Drug design of new 5-HT6R antagonists aided by artificial neural networks. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 104, . (16/24524-7, 13/07375-0, 17/10118-0)
SERAFIM, MATEUS SA MAGALHAES; KRONENBERGER, THALES; OLIVEIRA, PATRICIA RUFINO; POSO, ANTTI; HONORIO, KATHIA MARIA; MOTA, BRUNO EDUARDO FERNANDES; MALTAROLLO, VINICIUS GONCALVES. The application of machine learning techniques to innovative antibacterial discovery and development. EXPERT OPINION ON DRUG DISCOVERY, v. 15, n. 10, . (16/24524-7, 17/10118-0)
ALVES, KRISNNA M. A.; BONFIM CARDOSO, FABIO JOSE; HONORIO, KATHIA M.; DE MOLFETTA, FABIO A.. Design of Inhibitors for Glyceraldehyde-3-phosphate Dehydrogenase (GAPDH) Enzyme of Leishmania mexicana. Medicinal Chemistry, v. 16, n. 6, p. 784-795, . (16/24524-7)
CHIARI, LAISE P. A.; DA SILVA, ALDINEIA P.; DE OLIVEIRA, ALINE A.; LIPINSKI, CELIO F.; HONORIO, KATHIA M.; DA SILVA, ALBERICO B. F.. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks. Journal of Molecular Structure, v. 1223, . (16/24524-7, 18/06680-7, 13/07375-0, 17/10118-0)
DA SILVA, ALDINEIA P.; CHIARI, LAISE P. A.; GUIMARAES, AMANDA R.; HONORIO, KATHIA M.; DA SILVA, ALBERICO B. F.. New D2R partial agonist candidates: an in silico approach from statistical models, molecular docking, and ADME/Tox properties. STRUCTURAL CHEMISTRY, v. 32, n. 5, p. 2019-2033, . (16/24524-7, 13/07375-0)
ARAUJO, SHEILA CRUZ; DE ANGELO, RAFAELA MOLINA; BARBOSA, HENRIQUE; COSTA-SILVA, THAIS ALVES; TEMPONE, ANDRE GUSTAVO; LAGO, JOAO HENRIQUE GHILARDI; HONORIO, KATHIA MARIA. Identification of inhibitors as drug candidates against Chagas disease. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 248, p. 17-pg., . (21/02789-7, 16/24524-7)
FERREIRA, DAIANE D.; SOUSA, FERNANDA S.; COSTA-SILVA, THAIS A.; REIMAO, JULIANA Q.; TORRECILHAS, ANA C.; JOHNS, DEIDRE M.; SEAR, CLAIRE E.; HONORIO, KATHIA M.; LAGO, JOAO HENRIQUE G.; ANDERSON, EDWARD A.; et al. Dehydrodieugenol B derivatives as antiparasitic agents: Synthesis and biological activity against Trypanosoma cruzi. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 176, p. 162-174, . (15/50075-2, 18/10279-6, 18/07885-1, 16/24524-7)
SANTOS, GENISSON R.; CHIARI, LAISE P. A.; DA SILVA, ALDINEIA P.; LIPINSKI, CELIO F.; OLIVEIRA, ALINE A.; HONORIO, KATHIA M.; DE SOUSA, ALEXSANDRO GAMA; DA SILVA, ALBERICO B. F.. A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agents. Journal of Molecular Modeling, v. 27, n. 10, . (17/10118-0, 18/06680-7, 13/07375-0, 16/24524-7)
LIPINSKI, CELIO F.; MALTAROLLO, VINICIUS G.; OLIVEIRA, PATRICIA R.; DA SILVA, ALBERICO B. F.; HONORIO, KATHIA MARIA. Advances and Perspectives in Applying Deep Learning for Drug Design and Discovery. FRONTIERS IN ROBOTICS AND AI, v. 6, . (16/24524-7, 16/18840-3)
CHIARI, LAISE P. A.; DA SILVA, ALDINEIA P.; HONORIO, KATHIA M.; DA SILVA, ALBERICO B. F.. A PLS study on the psychotropic activity for a series of cannabinoid compounds. Journal of Molecular Modeling, v. 29, n. 2, p. 23-pg., . (16/24524-7, 17/10118-0, 13/07375-0, 18/06680-7)
ARAUJO, SHEILA C.; SOUSA, FERNANDA S.; COSTA-SILVA, THAIS A.; TEMPONE, ANDRE G.; LAGO, JOAO HENRIQUE G.; HONORIO, KATHIA M.. Discovery of New Hits as Antitrypanosomal Agents by In Silico and In Vitro Assays Using Neolignan-Inspired Natural Products from Nectandra leucantha. Molecules, v. 26, n. 14, . (18/07885-1, 21/04464-8, 16/24524-7, 21/02789-7)
PANTALEAO, SIMONE QUEIROZ; PHILOT, ERIC ALLISON; ALMEIDA, MICHELL DE OLIVEIRA; LIMA, ANGELICA NAKAGAWA; DE SAIRRE, MIRELA INES; SCOTT, ANA LIGIA; HONORIO, KATHIA MARIA. Integrated Protocol to Design Potential Inhibitors of Dipeptidyl Peptidase-4 (DPP-4). CURRENT TOPICS IN MEDICINAL CHEMISTRY, v. 20, n. 3, p. 209-226, . (16/18045-9, 16/24524-7, 17/10118-0, 15/20314-5)
ARAUJO, SHEILA C.; MALTAROLLO, VINICIUS G.; ALMEIDA, MICHELL O.; FERREIRA, LEONARDO L. G.; ANDRICOPULO, ADRIANO D.; HONORIO, KATHIA M.. Structure-Based Virtual Screening, Molecular Dynamics and Binding Free Energy Calculations of Hit Candidates as ALK-5 Inhibitors. Molecules, v. 25, n. 2, . (16/24524-7, 13/07600-3, 17/10118-0)
DO CARMO, ALINE LAGOEIRO; BETTANIN, FERNANDA; ALMEIDA, MICHELL ALMEIDA; PANTALEAO, SIMONE QUEIROZ; RODRIGUES, TIAGO; HOMEM-DE-MELLO, PAULA; HONORIO, KATHIA MARIA. Competition Between Phenothiazines and BH3 Peptide for the Binding Site of the Antiapoptotic BCL-2 Protein. RONTIERS IN CHEMISTR, v. 8, p. 13-pg., . (17/23416-9, 16/07367-5, 17/10118-0, 06/00995-9, 16/24524-7)

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