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Activity prediction, toxicity and molecular modeling of terpenoids against tuberculosis
1 , 1 , 1 , 1 , 1 , 1 , 1 , 2, 3 , * 4, 5
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

Abstract:

Since 2007, tuberculosis has been the leading cause of death from an infectious agent, ranking above HIV/AIDS. Thus, despite some progress in the pipeline of new drugs, the identification of new drugs for the treatment of TB is still urgent. The active and non-toxic molecules and the control molecule (rifampicin) were subjected to molecular docking using the Molegro Virtual Docker 6.0 (MVD) software with the proteins chorismate mutase and dihydrofolate reductase . Thus, this study evidenced interactions that favor the action of the compounds studied.

Tuberculosis is an infectious disease chronic Mycobacterium tuberculosis by the microorganism. The global risks of infectious diseases, much is an entity of governmental and non-governmental institutions responsible for public health policies. As tuberculosis, as an infectious disease, remains one of the leading causes of death in the world, it requires effective monitoring, efficient and reliable diagnosis, screening and effective treatment.

According to a 2019 World Health Organization (WHO) estimate report, there was an agreement with the Report of 1.2 million deaths among HIV-negative people in 2018, and a 251,000 deaths among HIV-positive people. Since 2007, tuberculosis has been the leading cause of death from an infectious agent, ranking above HIV/AIDS. Brazil ranked 18th in number of TB cases, representing 0.9% of cases worldwide and 33% of estimated cases in the Americas. In 2016, the disease incidence coefficient was 32.4 cases per 100,000 inhabitants.

The Mycobacterium genome may contain and other structural modifications that may modify the action commonly used to inhibit it. The emergence of resistance makes disease control measures more complicated. Thus, despite some progress in the pipeline of new drugs, the identification of new drugs for the treatment of TB is still urgent.

Keywords: KNIME, toxicity, molecular modeling, molecular descriptors, tuberculose
Comments on this paper
Andrea Ruiz-Escudero
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 ...
Invited to Post Moderated Questions/Answers, Comments, about papers.

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. Which are the toxicity parameters of the terpenes that were evaluated in this study?

Q2. Could you provide information on the mechanisms by which terpenes exert their antimycobacterial activity against Mycobacterium tuberculosis?

Thank you for your kind support. Please make questions to other papers in different Mol2Net congresses
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estefania Ascencio
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 ...
Invited to Post Moderated Questions/Answers, Comments, about papers.
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. What could be the future projections of new drug targets and new drug candidates that may have activity against M. tuberculosis?
Q2. What is the potential of your method to develop a start-up idea based on it?

Now the publication phase of the conference is near, but you can respond here directly as a post-publication comment. However, should you wish to elaborate your answers in a more structured way in the form of a short paper, we can upload it free of charge on your behalf to CATCHTOHIT-03: Congress Acad. Transl. Res. for Companies Helping to Height. Innov. & Tech., Bilbao-Cambridge, MA, USA, 2022. https://mol2net-08.sciforum.net/catchtohit-03


Thank you for your kind support. Please make 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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