Molecular docking study in silico of chemical constituents of Paubrasilia echinata Lam., against chagas disease

Igor De Araujo; Jessica De Moura; Teresa Rodrigues; Paulo Pereira; Jeremias Emídio; Emille Da Silva; Marcus Scotti; Luciana Scotti; Alex Monteiro

doi:10.3390/mol2net-08-12463

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Molecular docking study in silico of chemical constituents of Paubrasilia echinata Lam., against chagas disease

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¹ Postgraduate Program in Bioactive Natural and Synthetic Products, Federal University of Paraíba, Castelo Branco - João Pessoa - Brazil
² Federal University of Paraíba, Health Sci. Center, 50670-910, João Pessoa, PB, Brazil
³ Teaching and Research Management - University Hospital, Federal University of Paraíba, João Pessoa, PB, Brazil
⁴ Postgraduate Program in Bioactive Natural and Synthetic Products, Federal University of Paraíba, Castelo Branco - João Pessoa - Brazil.
⁵ Postgraduate Program in Chemistry - Federal Rural University of Pernambuco - UFRPE - Recife - PE.

Academic Editor: Humbert G. Díaz

Published: 31 March 2022 by MDPI in MOL2NET'22, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 8th ed. congress CHEMBIO.INFO-08: Cheminfo., Chemom., Comput. Chem. & Bioinfo., Congress München, GR-Cambridge, UK-Ch. Hill, USA, 2022.

https://doi.org/10.3390/mol2net-08-12463

Abstract:

Neglected diseases are caused due to a set of ecological, evolutionary and biological factors, there is a higher incidence in the number of cases in countries with tropical climate. Chagas disease is one of the most important neglected diseases that affects several countries. The etiologic agent that causes this disease is the flagellate protozoan Trypanosoma cruzi. The disease presents in two clinical phases: acute and chronic. This disease pose a significant burden to people's health in general. The drugs available to treat it are not able to meet your clinical needs. Aiming at the analysis of a chemical constituent of pau brasil (Paubrasilia echinata Lam.), the present study aimed to evaluate the action of antichagasic constituents through an in silico study.

Keywords: Chemoinformatics, molecular docking, Knime, in silico, Paubrasilia echinata

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Andrea Ruiz-Escudero

2 January 2023

Dear authors thank you for your support to the conference.
Now we closed the publication phase and launched the post-publication phase of the conference. REVIEWWWERS'08 Brainstorming Workshop is Now Open from 2023-Jan-01 to 2023-Jan-31. MOL2NET Committee, Authors, and Validated Social Media Followers Worldwide are invited to Post Moderated Questions/Answers, Comments, about papers.
Please kindly post your public Answers (A) to the following questions in order to promote interchange of scientific ideas.

These are my Questions (Q) to you, please kindly post your public Answers (A) below to promote scientific discussion and training of conference readers :

Q1. Were there any limitations to the methods used in this study?

Q2. What would be the next steps that should be taken in studying the compound shown in Figure 1 as a potential treatment for Chagas disease, considering that the findings of this study suggest it exhibits both activity and no toxicity?

Dear author thanks in advance for your kind support answering the questions. Now, please become a verified REVIEWWWER of our conference by making questions to other papers in different Mol2Net congresses. Commenting Steps: Login, Go to Papers List, Select Paper, Write Comment, Click Post Comment.

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