Poster Session II

September 23rd (Tuesday) – 16:00 – 17:30pm

DLO – DMPK and Lead Optimization
HLO – Hit-2-lead Optimization
SDD – Strategies in Drug Design
THI – Target Validation and Hit identification

DLO-5 (ID 169)
Comparative analysis of physicochemical and metabolic profile of LASSBio-294 and its isosteres analogues

Wesley Leandro Gouveia | Marina Amaral Alves | Lídia Moreira Lima

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DLO-6 (ID 208)
2-Phenyl-2H-1,2,3-Triazole-Oxime: oral anti-hyperglycemic effect and in vitro DMPK properties

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DLO-7 (ID 237)
A LC-MS/MS Method for the Simultaneous Determination of Nicotine and Cotinine in Mice’s Tissue Samples after Exposure to Vaping Compared to Cigarette Smoking

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DLO-8 (ID 241)
PBPK Modeling of Oral Benznidazole: A Whole-Body Approach

Gisele Barbosa | Leonardo Luiz Gomes Ferreira

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HLO-14 (ID 145)
In vitro and in silico analysis of benzoylthiourea derivatives and their potential anti-Mycobacterium tuberculosis activity

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HLO-15 (ID 148)
Multiparametric optimization of pyrazole compounds with antimalarial activity

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HLO-16 (ID 164)
Hit to Lead Optimization of heterocycles based on isoindolones as agents against Trypanosomiasis

Bruna Fleck Godoi

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HLO-17 (ID 165)
Optimization of diarylalkynes with antiviral potential: Design, synthesis and evaluation of activity of new HsDHODH inhibitors

Maria Paula Inamonico Fernandes

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HLO-18 (ID 170)
Development of a structure-activity relationship study for the Thiadiazole series

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HLO-19 (ID 182)
In silico studies of galactoporphyrins useful for photodynamic therapy

Angela Cristina Leal Badaró Trindade | Stephanie Melissa Siu Ló | Milena Guedes de Souza | Alan Guilherme Gonçalves

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HLO-20 (ID 187)
Cytotoxic and antiproliferative profile, DMPK study and PB-PK modeling of EGFR inhibitors

Raysa Magali Pillpe Meza | Wesley Leandro Gouveia | Fernanda de Lima Moreira | Lidia Moreira Lima

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HLO-21 (ID 193)
Synthesis of new heterocyclic compounds as potential trypanosomicide agents

Yvnni Maria Sales de Medeiros e Silva | Flavio da Silva Emery

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HLO-22 (ID 195)
Synthesis and Optimization of Indole-2-Carboxamides for Enhanced Anti-Plasmodial Activity

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HLO-23 (ID 203)
In vitro evaluation of LASSBio-1586 and analogues hepatotoxicity in HepG2 cells using 2D and 3D models

Luiza Cristine Calheiros dos Santos | Ana Letícia Assis de Oliveira | Raysa Magali Pillpe Meza | Lídia Moreira Lima

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HLO-24 (ID 211)
Targeting Schistosoma mansoni TGR: Structure-Guided Synthesis and Optimization of Novel Fragment-Based Inhibitors.

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HLO-25 (ID 217)
Synthesis of SARS-CoV-2 Mpro Peptide-based Inhibitors Containing Substituted 1,2,3-triazoles

Pedro Henrique Oliveira Borges | Maria Lorena Teixeira Lacerda da Silva | Ana Beatriz Antônio da Silva | Floriano Paes Silva Júnior | Sabrina Baptista Ferreira

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HLO-26 (ID 239)
Investigation of novel antitrypanosomal compounds through experimental and in silico medicinal chemistry approaches

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SDD-58 (ID 126)
Synthesis and study of the anti-inflammatory activity of amides derived from NSAIDs and their derived S-Nitrosothiols.

Enzo Simões Costa | Luiz Sidney Longo Junior | Adriana Karla Cardoso Amorim Reis

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SDD-59 (ID 127)
NMR-based fragment screening to identify new ligands targeting nucleoside hydrolase from Leishmania donovani

Bruno C. B. Marques | Douglas G. dos Santos | Beatriz M. da Silva | Ariana A. Vasconcelos | Luzineide Wanderley Tinoco

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SDD-60 (ID 131)
Computational studies involving GSK-3β inhibitors as therapeutic alternatives targeting Alzheimer’s disease.

Thainá Silva Magalhães | Daniel Andrés Grajales Ruiz | Nailton Monteiro do Nascimento Júnior

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SDD-61 (ID 132)
In silico evaluation of N-aryl-1,10-phenanthroline-2-amines as potential inhibitors of T. cruzi GP63 zinc-metalloprotease by docking and molecular dynamics simulations

Priscila Goes Camargo

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SDD-62 (ID 133)
Water-soluble porphyrins and metalloporphyrins: efficient photosensitizers for photodynamic therapy against breast cancer

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SDD-63 (ID 135)
Development of Coumarin-1,2,3-Triazole Conjugates: Promising Leads for Anticancer Therapy Targeting PKM2.

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SDD-64 (ID 137)
Azoles for the control of Meloidogyne incognita: a telescoped synthesis of 4-aryl-2-aminothiazoles and 4-aryl-2-aminoselenazoles mediated by tribromoisocyanuric acid

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SDD-65 (ID 139)
Structure-Based Design and ADMET Profiling of Lenalidomide Derivatives for Multiple Myeloma

Ronaldo de Araújo Silva

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SDD-66 (ID 141)
4-Quinolone-3-Carboxamide Derivatives via OPSS: A DNA-Targeted Study Combining In Silico and In Vitro Tools

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SDD-67 (ID 142)
Development of novel triazolylarylpyrimidine analogs as potential drug candidates for the treatment of HIV

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SDD-68 (ID 143)
Design the optimization of canabidiol bioavailability using chemoinformatics tools and bioisosteric strategies

Marcelo do Nascimento Gomes

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SDD-69 (ID 146)
Identification of potential Aldose Reductase inhibitors from the Natu-ral Products Database of the Bahia Semi-arid (NatProdB)

David A. M. Lima | Alice C. Barros | David B. C. Junior | Franco H. A. Leite

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SDD-70 (ID 151)
Development of Fragments Aiming M. tuberculosis STPKs PknA, -B, -G and RipA Interaction in a Multitarget Approach

Vinícius Lopes Tarouquella Rodrigues

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SDD-71 (ID 152)
Synthesis and antineoplastic activity of new analogues of LQB-461

Douglas Cazaroti Brito

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SDD-72 (ID 155)
Green Synthesis and Rational Design of Peptidic Triazoles Targeting the Orthosteric Site of PAR-2

Matías Monroy-Cárdenas | Mairelys García Díaz | Flavia C. Zacconi

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SDD-73 (ID 156)
Synthesis, in silico and in vitro studies of N-benzyl-piperidine derivatives as inhibitors of cholinesterases and BACE1 for Alzheimer’s disease

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SDD-74 (ID 158)
Identification of key residues involving antagonist activity at μ, δ and ƙ opioid receptors targeting the Alcohol Use Disorder treatment

Izabelle Nakamatsu | Nailton Monteiro Nascimento-Júnior

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SDD-75 (ID 162)
DockTDesign: Many-objective Optimization with Deep Generative Models for de novo Drug Design

Matheus Müller Pereira da Silva | Jaqueline S. Angelo | Isabella Alvim Guedes | Laurent E. Dardenne

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SDD-76 (ID 171)
In silico strategies for identification of aryl hydrocarbon receptor antagonists

Ylanna Bonfim dos Santos | Silvia Lima Costa | Monique Reis de Santana | Manoelito Coelho dos Santos Junior

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SDD-77 (ID 172)
Design and synthesis of novel triazolopyrimidine derivatives with potential activity against Plasmodium Falciparum

Ravena Rodrigues Pereira da Silva | Cristiane França da Costa | Núbia Boechat

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SDD-78 (ID 173)
A Novel Phthalazinone–Phenylthiazole Hybrid: Synthesis, In Vitro Anticancer Activity, and In Silico Investigation.

Igor Resendes Barbosa | Meyriane Mira de Mendonça | Carlos Mauricio Rabello de Sant’Anna | Ana Paula Pereira da Silva | Aurea Echevarria

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SDD-79 (ID 175)
6,7-dimethoxy-4-aminoquinazolines designed as FLT3 inhibitors for the treatment of acute myeloid leukemia

Michele Rodrigues da Silva | Lídia Moreira Lima | Maria Letícia de Castro Barbosa

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SDD-80 (ID 178)
Chalcones as Antibacterial Modulators in β-Lactamase Inhibition

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SDD-81 (ID 179)
Green Light for Medicinal Chemistry: Sustainable Synthesis of Versatile and Potentially Bioactive Pyrazoloquinolinone Derivatives

Bárbara Astudillo Ramírez | José Vidal Núñez | Flavia C. Zacconi

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SDD-82 (ID 180)
Novel Primaquine Derivatives as Potential Candidates Against Plasmodium vivax

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SDD-83 (ID 181)
Molecular Docking and Quantum Mechanics simulations for understanding the interaction between Pt(II)-NHC complexes and DNA

Joyce Helena Cunha e Silva | Manuela Leal da Silva | Diego Fernando da Silva Paschoal

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SDD-84 (ID 183)
4H-Chromene and Benzo[f]chromene Hybrids with 1,2,5-oxadiazol-2-oxide as Potencial Antitumor Nitric Oxide Donors.

Fabiana Simões Felipe Borges | Nicolas Santos dos Anjos | Luiz Sidney Longo Junior

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SDD-85 (ID 184)
In silico evaluation of the potential of spilanthol and derivatives against molecular targets of Leishmania spp.

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SDD-86 (ID 186)
AI-Driven in silico screening of Lupeol derivatives as potential therapeutics against Leishmania spp.

Tallita M. Machado | Aryane M. de Castro | Fernanda Guilhon-Simplicio

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SDD-87 (ID 188)
Docking Benchmark Automation and 3D-QSAR Integration for Rational Designing of HDAC6-Selective Inhibitors

Lucas Alex do Nascimento

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SDD-88 (ID 189)
Molecular Dynamics Studies on Trypanosoma cruzi Dihydroorotate Dehydrogenase Complexes: An Analysis of the Inhibitor Influence

Camilo H. S. Lima | Eldio G. Santos | Bruna R. B. Peçanha | Luiz A. P. Flores-Junior | Luiza R. S. Dias

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SDD-89 (ID 190)
Computational Approach to Identify Modulators of Human Mu-Opioid Receptors in Pain Control

Barbara Bedor Novo | Camilo Henrique da Silva Lima | Magaly Girão Albuquerque | Marcos Fabio Henriques dos Santos

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SDD-90 (ID 191)
A new copper-hydrazide based complex: a potential metallodrug?

Leticia Pires de Oliveira | Analu Rocha Costa | Gilberto Carlos Franchi Júnior | Carmen Silvia Passos Lima | Pedro Paulo Corbi

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SDD-91 (ID 197)
Incorporating Receptor Flexibility into DockThor Using Ensemble Docking Approaches

Ana Luiza Martins Karl, Aaron Bruno Leão, Laurent Emmanuel Dardenne

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SDD-92 (ID 198)
Design, synthesis and antiplatelet activity of new N-heterocyclic compounds

Bruna Rachel de Britto Peçanha | Elisa Jenifer Mendes Oliveira | Camilo Henrique da Silva Lima | Plínio Cunha Sathler | Luiza Rosaria Sousa Dias

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SDD-93 (ID 199)
Synthesis, computational study and biological evaluation of 1,4-dihydropyridines as DPP-4 inhibitors.

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SDD-94 (ID 201)
Indium(III)-sparfloxacin complex as radiosensitizing potential agent

Helena Carvalho Souza (IC) | Brayan F. J. Menezes (IC) | Heloisa de O. Beraldo (PQ) | Letícia R. S. Teixeira (PQ) | Raquel Gouvea dos Santos

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SDD-95 (ID 202)
From Cancer to Alzheimer: In silico insights on novel potentially bioactive synthetic 1,4-acridinediones

Claudiana Dotti

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SDD-96 (ID 204)
Ethinyl-benzamide derivatives as potential protein tyrosine kinase BCR-ABL1 inhibitors

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SDD-97 (ID 205)
Development and chemoinformatic characterization of an expanded version of electronic chemical library “Brazilian Compound Library”

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SDD-98 (ID 210)
Photochemical Synthesis and Evaluation of the Interaction Between Quinoxaline Derivatives and DNA: In Vitro and In Silico Approaches

Yasmin Petter da Veiga

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SDD-99 (ID 212)
Molecular Dynamics of Phytocompounds from Schinus terebinthifolius as Potential Inhibitors of Acetylcholinesterase Related to Alzheimer’s Disease

Jonhy Herbert Gonçalves Evangelista

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SDD-100 (ID 215)
Machine learning-based QSAR modeling for benzamide derivatives with anti-staphylococcal activity

Pedro Henrique Pereira da Silva Cordeiro | Manoelito Coelho dos Santos | Humberto Fonseca de Freitas

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SDD-101 (ID 216)
Artificial Intelligence-Driven Design and Synthesis of α-Chloro-Keto-Pyrrole Covalent Inhibitors for SARS-CoV-2 Main Protease

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SDD-102 (ID 219)
Design and Synthesis of Novel Fluorescent Amino-Chalcones as Promising Anti-prion Agents and Probes for PrPSc Aggregates Detection

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SDD-103 (ID 223)
Multitarget drug design for Alzheimer’s: insights from virtual screening.

André Lacerda Braga Teles | Iago Luis Pinheiro da Silva | Marilia Gabrielli Matos dos Santos | Taise de Andrade Araujo

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SDD-104 (ID 225)
Structure-guided de Novo Design of TcCYP51 Inhibitors.

Luiz Augusto Pinheiro Flores Júnior | Bruna Rachel de Britto Peçanha | Camilo Henrique da Silva Lima | Luiza Rosaria Sousa Dias

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SDD-105 (ID 226)
Computational Screening of Compounds from the Northeastern Brazilian Semiarid Region as Potential Tyrosinase Inhibitors

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SDD-106 (ID 227)
Use of Pharmacophore-Based Virtual Screening (PBVS) to Select Compounds from the Northeastern Brazilian Semiarid Region as Potential Tyrosinase Inhibitors

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SDD-107 (ID 230)
Effect of mutations in the RBD of the SARS-CoV-2 Spike protein on the interaction with hACE2-derived peptides, inhibitors of viral infection

Dandara de Paula Candido | Carlos Mauricio R. Sant’Anna | Marco Edilson F. Lima

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SDD-108 (ID 232)
Design, Synthesis, and Evaluation of New ROCK Inhibitors for the Treatment of Cerebral Cavernous Malformations

Gustavo Salgado Pires | Samara Vitória de Moura Alves | Lídia Moreira Lima | Pedro de Sena Murteira Pinheiro

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SDD-109 (ID 233)
Discovery of PQM-208: A New Synthetic Hydrazide-Triazole Prototype with Multi-Target Pharmacological Profile Against SARS-CoV-2.

Bruna Rebelato

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SDD-110 (ID 238)
Physicochemical assessment of the inclusion complex of Lupeol and its derivatives in β-Cyclodextrin

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SDD-111 (ID 240)
Design and Synthesis of Bortezomib Derivatives as Potential Clp Complex Modulators with Anti-Mycobacterium tuberculosis Activity

Andressa Francielli Bonjorno

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SDD-112 (ID 243)
In silico study and optimization of inhibitors and mapping of allosteric binding sites of Schistosoma mansoni Thioredoxin Glutathione Reductase (SmTGR)

Beatriz Ferreira de Sa Floriano Paes Silva Junior | Lauro Ribeiro de Souza Neto | Floriano Paes Silva Junior

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SDD-113 (ID 245)
Antiviral activity of novel eugenol–1,2,3-triazole derivatives targeting Mayaro virus

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SDD-114 (ID 246)
Synthesis and anticancer activities of novel 1,2,3-Triazole analogues of Lonidamine

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THI-41 (ID 129)
Molecular Modeling and In Vitro Evaluation of Arylthioureas as Cryptococcus neoformans Urease Inhibitors

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THI-42 (ID 130)
Synthesis and evaluation of alkyltriazoles as potential antiplasmodial agents

Anna Paola Butera

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THI-43 (ID 134)
Development and application of a novel screening method for dual-target inhibitors of cholinesterases

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THI-44 (ID 136)
Combining drug repurposing and virtual screening to discover novel antagonists for P2X7 receptor

Nicole de Menezes Macedo | Lauro Miranda Lima | Natiele Carla da Silva Ferreira | Luiz Anastacio Alves

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THI-45 (ID 140)
Structure-based virtual screening and drug repurposing to identify immunosuppressive agents for liver transplantation

Natalie Marques Feitosa | Giovanna Verra Sousa | Natiele Carla da Silva Ferreira | Luiz Anastacio Alves

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THI-46 (ID 144)
Phthalimide as Protecting Group of Amines: Expanding the Toolbox of the DNA Encoded Chemical Library (DECL) Technology

Ottilia Andersson

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THI-47 (ID 147)
Identification of Novel Dual Haemonchus contortus PMT1/PMT2 Inhibitors by Molecular Docking

Matheus da Cunha Santos | Manoelito Coelho dos Santos Junior | Mariana Borges Botura

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THI-48 (ID 149)
Exploratory assessment of 4-allyl, 4-propargyl and 4-benzyl-piperazine amides as inhibitors of monoamine oxidase B

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THI-49 (ID 150)
Evaluation of Barbituric and Thiobarbituric Acid Derivatives as Covalent Inhibitors of Leishmania braziliensis DHODH

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THI-50 (ID 153)
Discovery of bioactive P2Y2 receptor antagonists from Joannesia princeps Vell.

Natiele Carla da Silva Ferreira | Thaís Alves de Morais | Ana Luiza Rangel Bérenger | Maria Raquel Figueiredo | Luiz Anastacio Alves

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THI-51 (ID 154)
In Silico Analysis of the Mechanism of Action of a β-Lapachone Derivative Containing Aminopyrimidine via RNA-Seq and Membrane Diffusion

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THI-52 (ID 157)
Analysis of the drug-like properties of compounds with β-(1,3)-D-glucan synthase inhibitory activity

Alice Rhelly V. Carvalho | Lívia M. Campos | Marilia Valli

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THI-53 (ID 159)
Molecular Targeting of SARS-CoV-2 and Oropouche Virus: A Search for Antiviral Inhibitors

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THI-54 (ID 160)
Functional characterization of Uracil-DNA glycosylase from Monkeypox Virus as a target for antiviral development

Bianca R. Silva | Glaucius Oliva | Juliana R. Torini

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THI-55 (ID 166)
Biochemical, biophysical and structural characterization of cGMP-dependent protein kinase (PKG) from Plasmodium falciparum

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THI-56 (ID 167)
Synthesis and Molecular Modeling Study of New Multi-Target Inhibitors of ROCK (1/2) and PDE4

Thayná Almeida Bibiano | Wesley Leandro Gouveia | Lídia Moreira Lima | Carlos Maurício R. de Sant’Anna

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THI-57 (ID 168)
Screening of potential multitarget agents: bioisosteric modification on LINS05 compounds identified novel cholinesterase inhibitors

Cecília Maria Simões de Queiroz Aranha

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THI-58 (ID 174)
Heterologous production of HsPDE4B and enzymatic inhibition assays of novel N-aryl-N-acylhydrazones

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THI-59 (ID 176)
Antifungal Potential of the Imidazolium Salt C16BnImCl

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THI-60 (ID 194)
Biological and Biophysical Investigation of Plasmodium falciparum Pyruvate Kinase II (PKII) as a New Molecular Target for Antimalarial drug Discovery

João Pedro Salazar Martins | Gabriela Silva de Oliveira | Igor Mota Rodrigues de Moura | Vinicius Bonatto | Rafael Victorio Carvalho Guido

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THI-61 (ID 196)
Antibacterial Potential of Natural Compounds from Acerola (Malpighia glabra L.)

Wanderley da C. Silva

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THI-62 (ID 200)
A novel ROCK inhibitors and their corresponding chemical stability, solubility and permeability

Daniela Rodrigues de Oliveira

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THI-63 (ID 206)
Discovery and characterization of cell-permeable inhibitors of Leishmania mexicana CLK1 using an in-cell target engagement assay

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THI-64 (ID 207)
Structural insights into ligand-binding at the ZIKV NS2B-NS3 protease active site

Isabela Dolci

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THI-65 (ID 209)
Identification of candidate Trypanosoma cruzi cruzain inhibitors by molecular docking-based virtual screening

Carlos Mauricio R. Sant’Anna | André Ávila de Lucena Gonçalves

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THI-66 (ID 214)
Development of New Triazole-Based Lonidamine Derivatives as Potential Agents Against Cancer

Rayanne Lessa Neves de Lima | Gabriel Alves Souto de Aquino | Sabrina Baptista Ferreira

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THI-67 (ID 218)
Exploring of Lonidamine-Inspired Bis-1,2,3-Triazoles for their Antineoplastic Activity

Letícia Gonçalves Basílio | Gabriel Alves Souto de Aquino | Sabrina Baptista Ferreira

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THI-68 (ID 220)
Accelerating Drug Screening: The Fully Automated Bioassays Facility at LNBio/CNPEM

José Carlos Quilles Junior | Ana Amelia Sanchez Iacia | Bárbara Carvalho dos Reis | Juliana Ferreira de Oliveira

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THI-69 (ID 221)
Design, Synthesis and Evaluation of the Antimalarial Activity of Chromenes Obtained by Hantzsch Multicomponent Reactions

Átila Menegardo Mofati | Talita A. Valdes | Rafael V. C. Guido | Cedric S. Graebin | Arthur E. Kümmerle

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THI-70 (ID 222)
Enzymatic and phenotypic-guided evaluation of repurposed inhibitors against Schistosoma mansoni cathepsin D (SmCD1)

Bárbara Figueira Gomes

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THI-71 (ID 224)
Docking-Based Virtual Screening of Allosteric Ligands for Dengue Virus NS5: Rational Selection of Compounds with Favorable Oral Profile

Sarah Hessing Louzada | Carlos Maurício R. Sant’Anna

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THI-72 (ID 228)
Design and In Vitro Characterization of Thioredoxin Glutathione Reductase Inhibitors from Schistosoma mansoni (SmTGR)

Lauro Ribeiro de Souza Neto | Floriano Paes Silva Jr | Gabriel Alves Souto de Aquino | Sabrina Baptista Ferreira

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THI-73 (ID 229)
Computational Investigation of Compounds from the PeQuiM Chemical Library as CDK5 Inhibitors

Maria Vitória Rodrigues Morciani

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THI-74 (ID 231)
New Cannabidiol-based Terpene N-Acyl-Aryl-Hydrazones with Potent Antinociceptive and Anti-Inflammatory Activity

Otávio Alves Guimarães

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THI-75 (ID 234)
Design, Synthesis, and Evaluation of Antinociceptive Properties of Novel CBD-Based Terpene-Cinnamoyl-Acyl-Hydrazone Analogues

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THI-76 (ID 235)
PQM-262: Discovery of a New Triazolyl-Hydrazone Molecular Hybrid as Multitarget Antiviral Agent Against SARS-COV-2

Leonardo Caixeta Fernandes

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THI-77 (ID 242)
A molecular modeling study on the interaction between bradykinin B2 receptor (B2R) and the Ts14 toxin from the Tityus serrulatus

Gustavo Cabral Ferraz

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THI-78 (ID 244)
A novel N-acylhydrazone derivative targeting the RhoA/ROCK pathway attenuates dexamethasone-refractory inflammatory response.

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THI-79 (ID 247)
Design, Synthesis, and Biological Evaluation of Aryldiazepane Derivatives Against Trypanosoma cruzi

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THI-80 (ID 248)
Antiplasmodial activity assessment of novel pyrrole-based compounds as lead candidates for malaria.

Sara Franchin Duarte de Souza | Lucas G. Furniel | Lorena Martelli | Arlene G. Corrêa | Rafael V. C. Guido