Poster Session I

September 22nd (Monday) – 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-1 (ID 50)
Imidazolium-Based Topical Formulation Against Resistant Candida: From Design to Preclinical Proof-of-Concept

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DLO-2 (ID 62)
Investigation of the in vitro Genotoxicity Structure Relationship of the Leishmanicidal Lead LASSBio-1483 and their structure analogues

Saulo Tavares Abreu | Leandro Sodré de Abreu | Marciela Scarpellini | Maria Letícia de Castro Barbosa | Lídia Moreira Lima

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DLO-3 (ID 68)
New potent LASSBio-1632 analogues and their physicochemical properties evaluation

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DLO-4 (ID 70)
Discovery of new antischistosomal piperine analog compounds acting as efflux pump inhibitors: in silico, in vivo and DMPK analysis.

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HLO-1 (ID 14)
Structure-Guided Discovery of Indolizine-Based Anticancer Agents: Targeting Tubulin Inhibition

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HLO-2 (ID 16)
Bioactive spirochromanes in the search for pre-clinical candidates for Chagas disease

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HLO-3 (ID 22)
STRUCTURE–ACTIVITY RELATIONSHIP (SAR) AND ADMET STUDY OF β-PINENE DERIVATIVES WITH ANTILEISHMANIAL ACTIVITY USING IN SILICO METHODS

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HLO-4 (ID 25)
Optimized HDAC inhibitors induce robust γ-globin gene expression and exhibit superior efficacy to hydroxyurea in Sickle Cell Disease models

Jean Leandro Dos Santos

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HLO-5 (ID 26)
Cereblon-recruiting Proteolysis Targeting Chimeras (PROTACs) for selective HDAC1 degradation as fetal hemoglobin inducers

Jean Leandro Dos Santos

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HLO-6 (ID 27)
The compound LINS01022, a novel antagonist of histamine H3 receptor, is a potent analgesic in a murine neuropathic pain model

Karatzyna Popiolek-Barczyk | Magdalena Białoń | Nathalia Almeida Fiocchi | Flavia Barrio Lopes | João Paulo S. Fernandes

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HLO-7 (ID 29)
A Greener and Cost-Effective Platform for Antiparasitic Drug Discovery: Microscale Parallel Synthesis Coupled with Biological Screening

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HLO-8 (ID 69)
Screening and inhibition characterization against the SARS-CoV-2 Main Protease (Mpro) of analogues of substituted 1-phenyl-2,5-dimethyl-1H pyrrol-3-yl) fragments carrying an alpha-chloroketone warhead

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HLO-9 (ID 73)
A Novel Sulfonylhydrazone Derivative of LASSBio-1632 as Potential Treatment for Inflammatory Pulmonary Diseases

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HLO-10 (ID 74)
Tail Elongation of OG-001 Enhances Selectivity Toward Tumor-Associated hCA IX and XII

Muhammed Trawally

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HLO-11 (ID 93)
Synthesis of Quinone-Fused Pyrrole Derivatives as Antitumor Candidates

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HLO-12 (ID 95)
Exploring 1,2-Naphthoquinone Derivatives for the development of Trypanocidal Agents

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HLO-13 (ID 138)
Hit-to-lead for Chagas disease: Lessons learned with Benzoxazinone series

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SDD-1 (ID 8)
The Chemical Library Space: From Compound Chemography to Management of Portofolio of DNA-Encoded Libraries

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SDD-2 (ID 9)
Dynamically chiral phosphonic acid-type metallo-β-lactamase inhibitors

Kinga Virag Gulyas

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SDD-3 (ID 10)
DEVELOPMENT OF AN AUTOMATED COMPUTATIONAL STRATEGY FOR THE IDENTIFICATION OF NEW ANTIVIRAL COMPOUNDS: THE NIPAH VIRUS CASE

Conrado Pedebos

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SDD-4 (ID 15)
Synthesis and antitumoral activity of novel biaryl hydroxy-triazole and fluorene-triazole hybrids

David Chafi Zeitune | Marcelo Folhadella M. F. Azevedo | Camilla D. Buarque

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SDD-5 (ID 17)
4-acyl-1.2.3-triazoles as key precursor of bioactive small molecules targeting new Cystic Fibrosis drug candidates

Marcelo Folhadella M.F. Azevedo | Gabriel C. Mendes | David C. Zeitune | Miqueias Lopes-Pacheco | Camilla D. Buarque

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SDD-6 (ID 18)
Unraveling the Dual Inhibition of Plasmodium falciparum PI4K and PKG by Sapanisertib Through Alchemical Free Energy Calculations

Vinícius Bonatto | Rafael V. C. Guido

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SDD-7 (ID 19)
Hierarchical intermolecular interaction profiling of nAChRs α3β4, α4β2 and α7: Enhanced comprehension of ligand recognition.

Daniel A. G. Ruiz | Nailton M. Nascimento-Júnior

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SDD-8 (ID 23)
Rational Design and Synthesis of Aminomethylenecycloalkanediones (AMCDs) as Potential Inhibitors of T. brucei Alternative Oxidase

Leonardo Fonseca de Lima

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SDD-9 (ID 24)
Application of cross-coupling reactions in the optimization of the synthesis of multitarget bioactive 1,2,4-triazoles for Alzheimer’s disease.

Manuelle Cunha da Silva | Thiago Moreira Pereira | Martine Schmitt | Arthur Eugen Kümmerle

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SDD-10 (ID 35)
Latent Representations from Large Language Models for Ligand-Kinase Interaction Prediction in Drug Discovery

Leon Sulfierry Correa Costa

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SDD-11 (ID 38)
Binding interactions of lupeol e derivatives with Leishmaniasis targets: In silico and in vitro studies.

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SDD-12 (ID 40)
Computational Studies and Preclinical Evaluation of Novel MGMT Inhibitors: An Integrated Strategy to Overcome Temozolomide Chemoresistance in High-Grade Malignant Gliomas

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SDD-13 (ID 41)
Design, Synthesis and Evaluation of Coumarin Derivatives as Modulators of Histamine H3 Receptors, and Cholinesterase and MAO-B Inhibitors for the Treatment of Alzheimer’s Disease

Larissa de Almeida Peixoto Ferreira | Nathalia Nadur | Tobias Werner | Holger Stark | Arthur Eugen Kümmerle

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SDD-14 (ID 43)
Three-Step Synthesis of TcG6PDH Inhibitory Dihydroquinazolinones

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SDD-15 (ID 44)
Molecular docking and synthesis of quinoline-carboxamide derivatives as potential inhibitors of the SARS-CoV-2 main protease

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SDD-16 (ID 46)
Synthesis and preliminary biological evaluation of dual PI3Kδ/HDAC6 purine-benzohydroxamates for hematological malignancies

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SDD-17 (ID 47)
Chalcones and Pyrazolines as Potential Anti-Helminth Agents: Synthesis, Computational Modeling and Phenotypic Assays

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SDD-18 (ID 51)
Analysis of Molecular Dynamics of the β-Lapachone–β-Cyclodextrin Inclusion Complex for Potential Antitumor Application

Elias de Souza Barros | Rhanna Victoria Amaral da Silva | Tallita Marques Machado | Fernanda Guilhon-Simplicio

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SDD-19 (ID 52)
Uninterrupted Synthesis of Tetrahydroisoquinolines and Migrastatic Evaluation in Triple-Negative Breast Cancer Cells.

Camila Linares Pipón

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SDD-20 (ID 54)
Synthesis and biological evaluation of dehydroxy isoquines and isotebuquines derivatives: new drug-like compounds against visceral Leishmaniasis

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SDD-21 (ID 55)
Function-Oriented Synthesis of Hydroisoquinoline Scaffolds for Madangamine Alkaloid–Based Drug Discovery

Valentina Ríos Sobarzo

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SDD-22 (ID 56)
Synthesis and evaluation of hydrazides and quinazolinones: in search of new hits against Leishmania infantum

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SDD-23 (ID 65)
Investigation of the Synthesis of Hydrazide–Triazoloquinone Hybrids as Potential Antileishmanial Agents

Natália Monte Araújo de Mesquita Barros | Evanoel Crizanto de Lima | Leandro Lara de Carvalho

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SDD-24 (ID 66)
Computer-aided structure-based design of second generation inhibitors of SARS-CoV-2 Main Protease

Levi Gonzalez-Llana Brito | Pedro Henrique Oliveira Borges | Sabrina Baptista Ferreira | Floriano Paes Silva Junior

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SDD-25 (ID 75)
Structure-activity relationships of inactive-conformation binding EGFR inhibitors: Linking the ATP and allosteric pockets

Florian Wittlinger

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SDD-26 (ID 76)
Holistic Multitask Graph Learning for Screening Broad-Spectrum Antimycobacterial Compounds

Vinícius Alexandre Fiaia Costa | Gustavo Felizardo Santos Sandes | Clarissa Carneiro Bernardes | Bruno Junior Neves

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SDD-27 (ID 77)
Novel N-Acylhydrazone Quinolinylic Derivatives as Potential Multi-Target Candidates Against Mycobacterium tuberculosis and Plasmodium falciparum

MAYARA KELLY FERREIRA

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SDD-28 (ID 81)
NatProDB: A digital repository of natural products Brazil’s Semi-Arid Flora

Larissa O. Dourado | Thiago M. de A. T. Lima | Angelo A. Duarte | Manoelito C. dos Santos Junior

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SDD-29 (ID 82)
Improved Route to a Key Intermediate for Dibenzosuberone-Based p38 Inhibitors via an Optimized Early-Stage Heck Coupling

Michael Forster

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SDD-30 (ID 84)
Rational Design of Proteasome Inhibitors as Potential Modulators of the NLRP3 Inflammasome Pathway

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SDD-31 (ID 86)
Bank of Molecules: an initiative to leverage collaborative natural product-based drug discovery in Brazil

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SDD-32 (ID 87)
Machine learning-based regression models for the prediction of potential selective Cannabinoid Receptor 2 Agonists to treat osteoarthritis

Fernanda Fernandes De Souza | Francisco Rangel Alves | Káthia Maria Honório

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SDD-33 (ID 88)
Breaking the Mold: 3D Carboranes as Non-Classical Bioisosteres in Erlotinib Analogs

Marcos Couto

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SDD-34 (ID 90)
Exploring Ultra-Large Chemical Space: A Virtual Screening Approach to Identify New Cruzain Inhibitors

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SDD-35 (ID 91)
Machine Learning Models for the Identification of Natural Products with Anti-Schistosomiasis Activity

Rafaela Molina de Angelo | Vinícius G. Maltarollo | Joao Henrique Ghilardi Lago | Kathia Maria Honorio

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SDD-36 (ID 92)
Lost in the Noise: A Data Curation Framework for Building Reliable Machine Learning Models against Leishmania infantum

João Pedro Portilho Encide | João Henrique Ghilardi Lago | Kathia Maria Honório

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SDD-37 (ID 94)
Evaluation of Nitric Oxide-Releasing and Anti-proliferative Properties of alpha-Acyloxy-(1,2,5-oxadiazole-2-oxide)carboxamides Synthesized via Passerini Multicomponent Reaction

Nicolas Santos dos Anjos | Luiz Sidney Longo Junior | Ana Caroline S. Teodoro | Paulo Vinícius de Sousa | Hugo Pequeno Monteiro

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SDD-38 (ID 97)
Identification of potential selective BACE-1 inhibitors as Alzheimer’s drug candidates through computational approaches

Alice Carvalho Barros | Mayra Ramos do Bomfim | Franco Henrique Andrade Leite

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SDD-39 (ID 98)
Design, Synthesis, and In Silico Evaluation of Aurone Derivatives as Potential Antitumor Agents

João Pedro Neves de Mello

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SDD-40 (ID 99)
Rational design and synthesis of bis-1,2,3-triazoles with potential biological activity against SARS-CoV-2 Mpro

Agustina Grich

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SDD-41 (ID 101)
Novel potential drug scaffold against visceral Leishmaniasis discovered using a drug repurposing approach

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SDD-42 (ID 102)
Molecular Modeling study of cruzain enzyme inhibition by 2-acetamidotiophene-3-carboxamide derivatives

Hellen V. C. M. Souza | Caroline R. C. Reis | Tacio V. A. Fernandes | Núbia Boechat | Lucas V. B. Hoelz

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SDD-43 (ID 103)
Virtual screening approaches for identification of novel cruzain inhibitors

Caroline R. C. Reis | Hellen V. C. M. Souza | Tacio V. A. Fernandes | Núbia Boechat | Lucas V. B. Hoelz

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SDD-44 (ID 104)
Natural products as platforms for molecular diversification: synthetic approaches to anti-infective compounds

Luz Tibaldi1(PG), Alejandro Recio1(PG), Tonino Adessi1(PG), Eugenia Ristau1(PG), Macarena Eugui2(PQ), Viviana E. Nicotra, 1(PQ) Carina Casero1(PQ), Manuela E. García1(PQ)*

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SDD-45 (ID 105)
Development of New Potential Multi-Target Agents for the Inhibition of HIV-1 Replication

Stella Silva Caldeira Duarte | Isabelle Solleiro Brum | Débora Inácio Leite | Mônica Macedo Bastos | Núbia Boechat

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SDD-46 (ID 106)
New biphenylpyrimidine derivatives as ponatinib analogs, designed as potential inhibitors of the Bcr-Abl1 tyrosine kinase with the T315I mutation

Stefany de Castro Bazan Moura | Mayara Salles Souza do Nascimento | Luiz Cláudio Ferreira Pimentel | Monica Macedo Bastos | Núbia Boechat

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SDD-47 (ID 107)
Alkaloids as Potential Acaricidal Agents Against Rhipicephalus microplus Acetylcholinesterase: A Hierarchical Virtual Screening Approach

Amanda Carolina do Carmo Jesus | Alice Carvalho Barros | Manoelito Coelho dos Santos Júnior | Mariana Borges Botura

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SDD-48 (ID 108)
Identifying candidate inhibitors of Trypanosoma cruzi proteasome from LASSBio chemical library by Molecular docking

Laudicéa do Nascimento Oliveira* | Lídia Moreira Lima | Carlos Mauricio R. Sant’Anna | Priscila Baltazar Gonçalves

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SDD-49 (ID 111)
New zidovudine-based NRTI derivatives as potential HIV-1 inhibitors

Ana Clara Sousa Costa | Débora Inácio Leite | Monica Macedo Bastos | Nubia Boechat

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SDD-50 (ID 113)
GeoProLib: A geopropolis-derived compound library and its application in COMT inhibitor screening

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SDD-51 (ID 115)
Exploring Brazilian Chemical Space for Novel Modulators of α- Synuclein Aggregation in Parkinson’s Disease

Priscila Baltazar Gonçalves

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SDD-52 (ID 116)
Medicinal Chemistry Analysis of Monoterpenoids: In Silico Discovery Pipelines Driving Rational Drug Development

Bruno Lopes de Sousa | André Nogueira Cardeal dos Santos | José Ednésio da Cruz Freire | Adélia Justina Aguiar Aquino | Andrelina Noronha Coelho de Souza

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SDD-53 (ID 117)
Machine learning classification models for the prediction of selective CB2R agonists to treat osteoarthritis.

Francisco Rangel Alves | Fernanda Fernandes de Souza | Káthia Maria Honório

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SDD-54 (ID 120)
Molecular docking and pharmacophore mapping in the search for dengue NS2B-NS3 protease inhibitors

Flavia Deduch Kikuchi | Peter Goekjian | Marcelle de Lima Ferreira Bispo | Alexandre Orsato

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SDD-55 (ID 121)
Evaluation of Natural Product Like-compounds obtained through Diversity-Oriented Synthesis as Anti-Trypanosomatid Agents

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SDD-56 (ID 123)
Computational prediction and design of inhibitors for neutralizing α-neurotoxins from Micrurus snake venoms

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SDD-57 (ID 125)
Imatinib–indolinone hybrids: synthesis of potential inhibitors for the treatment of Chronic Myeloid Leukemia

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THI-1 (ID 11)
Probing the Protein Kinases′ Cysteinome by Covalent Fragments

Matthias Gehringer | Stefan Knapp | Guiqun Wang | Nico Seidler | Sandra Röhm

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THI-2 (ID 12)
In vitro pharmacological activity of inhibitors dipeptidyl nitrile derivatives in liver and pancreatic cancer cells.

Vinicius Gonçalves Satkauskas

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THI-3 (ID 20)
A Comprehensive Hit Assessment Approach for Early-Stage Chagas disease Drug Discovery

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THI-4 (ID 21)
Restyling an old scaffold: Ebsulfur analogs with improved activity and selectivity against the infective stage of trypanosomes

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THI-5 (ID 28)
From in silico to in vivo: novel PKM2 inhibitor with antineoplastic effect against oral squamous cell carcinoma mitigates tumor growth

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THI-6 (ID 30)
Synthesis and characterization of novel Nrf2 pathway activators

Alexsandro Tavares Figueiredo-Junior | Samuel Santos Valenca | Manuella Lanzetti | Luzineide Wanderley Tinoco | Lídia Moreira Lima

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THI-7 (ID 31)
DockTData: Automated Integration of Binding Affinity and Molecular Structure Data for Receptor–Ligand Interaction Modeling

José Renato Duarte Fajardo | Matheus Müller Pereira da Silva | Leon Sulfierry Corrêa Costa | Isabella Alvim Guedes | Laurent Emmanuel Dardenne

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THI-8 (ID 32)
Integrating Natural Products and Fragments in High-Throughput Crystallography for Drug Discovery in Brazil

Raphael Meneghello | Pedro Benetton | Andrey Fabricio Ziem Nascimento | Daniela Barretto Barbosa Trivella

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THI-9 (ID 34)
Cytotox-profiling: a cell-based high-content multiparametric assay protocol for early drug cytotoxicity profiling in high throughput

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THI-10 (ID 36)
Mapping Chemical Space with Unsupervised Learning to Enhance Virtual Screening in Drug Discovery

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THI-11 (ID 37)
Novel Hybrid Xanthene and Pyrane Regulates Activity in Hormone Dependent Tumor Models

Amanda Helena Tejada

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THI-12 (ID 39)
Antitumor Activity and Toxicity Profile of Hybrid Chalcone–Quinazoline Compounds in Cervical Cancer Cell Lines

Maria Eduarda Souza Alves

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THI-13 (ID 42)
Evaluation of the antitumor activity of hybrid drugs (Chalcones and Quinazolines) in pancreatic cancer cell lines

Giulia Rodrigues Stringhetta

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THI-14 (ID 45)
Synthesis and Evaluation of Coumarin-Phenolic Acid Derivatives for Skin Aging Prevent Activities

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THI-15 (ID 49)
An integrated in silico approach for the identification of Mycobacterium tuberculosis pantothenate synthetase inhibitors

Késsia Souza Santos | Ylanna Bonfim dos Santos | Manoelito Coelho dos Santos Junior

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THI-16 (ID 53)
Identification of active small molecules targeting the endopeptidase RipA from Mycobacterium tuberculosis

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THI-17 (ID 57)
Identification of chlorogenic acids from Moringa oleifera leaves as modulators of Prion Protein aggregation using AS-MS

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THI-18 (ID 58)
Targeting the Ubiquitination Pathway: Development of a Fluorescence Anisotropy Assay for Identifying UBE2A Modulators

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THI-19 (ID 59)
Fishing for Emerging Pharmacophores Against Anaplastic Thyroid Carcinoma: Synthesis, Characterization and Biological Evaluation of B-rich [1,2,4,5]Tetrazine Derivatives

MARIA FERNANDA

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THI-20 (ID 60)
Rational Design of the OGT Inhibitors as Anticancer Candidates

Marissa El Hajje

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THI-22 (ID 63)
Schistosomicidal and TRPMPZQ-modulating activities of novel praziquantel analogues for schistosomiasis drug discovery

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THI-23 (ID 64)
Development of a novel high-content microscopy assay to evaluate compound toxicity in wild-type zebrafish embryos

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THI-24 (ID 67)
Design and Development of Carbamates as Potentially pan-HDAC Inhibitors Against Cancer

Flavio da Silva Emery

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THI-25 (ID 71)
Development of subunit-selective substrates for the Schistosoma mansoni proteasome using substrate specificity profiling

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THI-26 (ID 72)
Evaluation of the Activity of 4-Quinolones Against Multi-Life Stages of Plasmodium spp.

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THI-27 (ID 78)
In Silico Evaluation of the Antifungal Potential of Metabolites from Malpighia glabra L.

Danilo de Souza Silva | Wanderley da Costa Silva | Carlos Nunes Filho | Agnaldo Silva Carneiro | Moises Batista da Silva

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THI-28 (ID 79)
Development of Novel Cysteine Protease B Inhibitors Based on the Bortezomib Scaffold

Juliana Romano Lopes

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THI-29 (ID 80)
Study of the inhibition of the odor-binding protein for the control of Anopheles mosquitoes through in silico techniques

Andressa Rios Cardoso Nunes | Manoelito Coelho dos Santos Junior

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THI-30 (ID 83)
Mode-of-action investigation of a new generation of acridine/acridone-based antimalarials

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THI-31 (ID 85)
Structure-based Drug Repurposing Against Leishmania infantum: Virtual Screening Targeting CRK12 Kinase

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THI-32 (ID 89)
Guanidine Derivatives as New Plasmodium falciparum Inhibitors

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THI-33 (ID 100)
Prospecting selective ligands of nucleoside hydrolase from green propolis through affinity selection mass spectrometry

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THI-34 (ID 109)
IDENTIFICATION AND CHARACTERIZATION OF POTENTIAL ALLOSTERIC SITES FOR DESIGNING SELECTIVE INHIBITORS OF SRPK1 AND SRPK2

Lucas Cecilio Vilar | Maurício Garcia de Souza Costa | Rafaela Salgado Ferreira

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THI-35 (ID 110)
Discovery of novel calcineurin inhibitors via structure-based virtual screening for immunosuppressive therapy

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THI-36 (ID 112)
Discovery of novel natural P2Y2 receptor antagonists by integrated virtual screening

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THI-37 (ID 114)
Identifying lead compounds for the P2X7 receptor: From algorithms to potential drugs

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THI-38 (ID 118)
Identification and Characterization of Novel Inhibitory Molecules Targeting SARS-CoV-2 Proteases with Antiviral Activity

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THI-39 (ID 124)
Evaluation of antiplasmodial activity of atovaquone-based compounds against sensitive and multidrug-resistant Plasmodium falciparum strains

Talita Alvarenga Valdes | Rafael Victorio Carvalho Guido | Arthur Eugen Kümmerle

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THI-40 (ID 128)
Mechanistic Insights into a Promising Drug Candidate Against Neglected Protozoan Diseases

Mariana Chaves | Nélida Rodríguez Osorio | Leticia Pérez-Díaz | Ileana Corvo

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