In Vitro and In Silico Evaluation of the Anti-leishmanial Activity of Novel Synthetic Chalcones

Fernando Ferreira Leite; Luis Cezar Rodrigues; Bruno Hanrry Melo De Oliveira; Gabrielly Diniz Duarte; Maria Denise Leite Ferreira; Natália Ferreira De Sousa; Shayenne Eduarda Ramos Vanderley; Leonardo Lima Cardoso; Tatjana Souza Lima Keesen; Rodrigo Santos Aquino De Araújo; Luciana Scotti; Marcus Tullius Scotti; Francisco Jaime Bezerra Mendonça-Junior

doi:10.20944/preprints202308.1856.v1

Submit preprint
How it Works
Instructions for Authors
Subject Areas
Advisory Board
screening preprints
About
Awards
Log in/Register

Instructions for Authors
Awards
About
FAQ
Submit Log in/Register

Share this article with

Create alert

Email:

Load new image

preprints.org > biology and life sciences > parasitology > doi: 10.20944/preprints202308.1856.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

In Vitro and In Silico Evaluation of the Anti-leishmanial Activity of Novel Synthetic Chalcones

Fernando Ferreira Leite

Luis Cezar Rodrigues

Bruno Hanrry Melo De Oliveira

Gabrielly Diniz Duarte

Maria Denise Leite Ferreira

Natália Ferreira De Sousa

Shayenne Eduarda Ramos Vanderley

Leonardo Lima Cardoso

Tatjana Souza Lima Keesen

Rodrigo Santos Aquino De Araújo

Luciana Scotti

Marcus Tullius Scotti

Francisco Jaime Bezerra Mendonça-Junior

Version 1 : Received: 25 August 2023 / Approved: 28 August 2023 / Online: 28 August 2023 (10:27:43 CEST)

How to cite: Leite, F.F.; Rodrigues, L.C.; De Oliveira, B.H.M.; Duarte, G.D.; Ferreira, M.D.L.; De Sousa, N.F.; Vanderley, S.E.R.; Cardoso, L.L.; Keesen, T.S.L.; De Araújo, R.S.A.; Scotti, L.; Scotti, M.T.; Mendonça-Junior, F.J.B. In Vitro and In Silico Evaluation of the Anti-leishmanial Activity of Novel Synthetic Chalcones. Preprints 2023, 2023081856. https://doi.org/10.20944/preprints202308.1856.v1 Leite, F.F.; Rodrigues, L.C.; De Oliveira, B.H.M.; Duarte, G.D.; Ferreira, M.D.L.; De Sousa, N.F.; Vanderley, S.E.R.; Cardoso, L.L.; Keesen, T.S.L.; De Araújo, R.S.A.; Scotti, L.; Scotti, M.T.; Mendonça-Junior, F.J.B. In Vitro and In Silico Evaluation of the Anti-leishmanial Activity of Novel Synthetic Chalcones. Preprints 2023, 2023081856. https://doi.org/10.20944/preprints202308.1856.v1

Cite

Export citation file: Bib TeX | RIS

MDPI and ACS Style

Leite, F.F.; Rodrigues, L.C.; De Oliveira, B.H.M.; Duarte, G.D.; Ferreira, M.D.L.; De Sousa, N.F.; Vanderley, S.E.R.; Cardoso, L.L.; Keesen, T.S.L.; De Araújo, R.S.A.; Scotti, L.; Scotti, M.T.; Mendonça-Junior, F.J.B. In Vitro and In Silico Evaluation of the Anti-leishmanial Activity of Novel Synthetic Chalcones. Preprints 2023, 2023081856. https://doi.org/10.20944/preprints202308.1856.v1

APA Style

Leite, F.F., Rodrigues, L.C., De Oliveira, B.H.M., Duarte, G.D., Ferreira, M.D.L., De Sousa, N.F., Vanderley, S.E.R., Cardoso, L.L., Keesen, T.S.L., De Araújo, R.S.A., Scotti, L., Scotti, M.T., & Mendonça-Junior, F.J.B. (2023). In Vitro and In Silico Evaluation of the Anti-leishmanial Activity of Novel Synthetic Chalcones. Preprints. https://doi.org/10.20944/preprints202308.1856.v1

Chicago/Turabian Style

Leite, F.F., Marcus Tullius Scotti and Francisco Jaime Bezerra Mendonça-Junior. 2023 "In Vitro and In Silico Evaluation of the Anti-leishmanial Activity of Novel Synthetic Chalcones" Preprints. https://doi.org/10.20944/preprints202308.1856.v1

Abstract

Leishmaniasis is a group of neglected infectious, non-contagious diseases caused by parasites of the Leishmania genus which affects millions of people worldwide. The drugs available for its treatment, especially in cases of visceral leishmaniasis, are old, outdated, have serious side effects and in many cases are ineffective due to the emergence of resistant strains. In this context, the search for new candidates for more effective and safer drugs which can become new therapeutic alternatives is a constant need. In this work, 10 new chalcones were synthesized in high yields through Claisen-Schmidt condensation and were evaluated in vitro against Leishmania infantum promastigotes and amastigotes. CP04 and CP06 compounds were the most promising, respectively showing IC50 values = 13.64 ± 0.25 and 11.19 ± 0.22 against promastigotes, and IC50 = 18.92 ± 0.05 and 22.42 ± 0.05 against amastigotes. The compounds did not show cytotoxicity in erythrocytes, showing selectivity indexes greater than 74 and 90. Molecular docking studies carried out under the sterol 14-alpha demethylase (CYP-51) (PDB: 3L4D) and trypanothione reductase (PDB: 5EBK) enzymes from L. infantum evidenced the great affinity of the CP04 molecule for these targets, showing Moldock score values of -94.0758 and -50.5692 KJ/mol-1, with these values being much lower than the co-crystallized ligand energies. Molecular dynamics simulations demonstrated great stability of CP04 in its targets, thus indicating a real interaction possibility. Our findings confirm the potential that chalcones have as candidates for anti-leishmania drugs, and suggest that the CP04 compound may become a promising drug candidate to design and develop novel chalcone-based analogs for leishmaniosis therapy.

Keywords

chalcones; anti-leishmanial activity; molecular docking; molecular dynamic

Subject

Biology and Life Sciences, Parasitology

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Download PDF Download Supplementary

Comments (0)

Not displayed online.

Importance: How significant is the paper to the field?

Outstanding/highlight paper

Significant contribution

Incremental contribution

No contribution

I am not qualified to judge

Soundness of evidence/arguments presented:

Conclusions well supported

Most conclusions supported (minor revision needed)

Incomplete evidence (major revision needed)

Hypothesis, unsupported conclusions, or proof-of-principle

I am not qualified to judge

Please leave your comment to this article below.

Mathematical equations can be typed in either LaTeX formats \\[ ... \\] or $$ ... $$, or MathML format <math> ... </math>. Try the LaTeX or MathML example.

Type equation:

Preview:

Copy equation into message below

Close menu

Please click a symbol to insert it into the message box below:

Please enter the link here:

Please enter a valid URL

Optionally, you can enter text that should appear as linked text:

Copy link into message below

Close menu

Please enter or paste the URL to the image here (please only use links to jpg/jpeg, png and gif images):

Please enter a valid URL

Copy image into message below

Close menu

Type author name or keywords to filter the list of references in this group (you can add a new citation under Bibliography):

No existing citations in Discussion Group

Wikify editor is a simple editor for wiki-style mark-up. It was written by MDPI for Sciforum in 2014. The rendering of the mark-up is based on Wiky.php with some tweaks. Rendering of mathematical equations is done with MathJax. Please send us a message for support or for reporting bugs.

Close menu

Please declare any conflicts of interest you may have with this paper, financial or otherwise.

I do not have a conflict of interest

I would like to declare a conflict of interest

Display my name on the website Send my name and email address to the authors

Captcha

Renew

I accept the following conditions:

Comments must follow the standards of professional discourse and should focus on the scientific content of the article. Insulting or offensive language, personal attacks and off-topic remarks will not be permitted. Comments must be written in English. Preprints reserves the right to remove comments without notice. Readers who post comments are obliged to declare any competing interests, financial or otherwise.

We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.

Leave a public comment
Send a private comment to the author(s)

* All users must log in before leaving a comment

what’s this?

Add a record of this review to Publons to track and showcase your reviewing expertise across the world’s journals.

Downloads 0

Comments 0

Metrics 0

Get PDF Supplementary Files Cite Share 0

Bookmark BibSonomy Mendeley Reddit Delicious

Alerts

Notify me about updates to this article or when a peer-reviewed version is published.

Preprints.org is a free preprint server subsidized by MDPI in Basel, Switzerland.

MDPI Initiatives

SciProfiles
Sciforum
Encyclopedia
MDPI Books
Scilit
Proceedings
JAMS

Important links

How it Works
Advisory Board
FAQ
Friendly Journals
Instructions for Authors
About
Statistics

Choose the area that interest you and we will send you notifications of new preprints at your preferred frequency.

Disclaimer

We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.

RSS feed for

Preprints: The Multidisciplinary Preprint Platform

Paste the URL in your RSS reader:

https://www.preprints.org/rss

If you want to subscribe our website in subject-wide, you could find the URL by choosing in the following:

https://www.preprints.org/rss

Please note that by using ScienceDirect RSS feeds, you agree to our Terms of Use and Privacy Policy.