Proceedings of the Conference on Natural Resources And Life Sciences 2022 (NRLS-BIO 2022)

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LFER and 3D-QSAR Analysis of Febrifugine Derivatives against Plasmodium falciparum FCR-3 Strain

Authors
Nur Aina1, Tegar Achsendo Yuniarta1, *, Dini Kesuma1
1Faculty of Pharmacy, University of Surabaya, Kalirungkut, Surabaya, 60293, Indonesia
*Corresponding author. Email: tegar.achsendo@staff.ubaya.ac.id
Corresponding Author
Tegar Achsendo Yuniarta
Available Online 30 December 2023.
DOI
10.2991/978-94-6463-322-1_19How to use a DOI?
Keywords
QSAR; Febrifugine; Antimalaria; FCR-3 strain
ABSTRACT

Malaria is a serious disease caused by Plasmodium through the bite of the female Anopheles mosquito. Due to resistance to artemisin, a first-line antimalarial, new compounds are needed. This study aims to obtain a QSAR model from febrifugine derivatives against the Plasmodium falciparum FCR-3 strain. 3D-QSAR modelling using Cloud-3D QSAR, and LFER (Linear Free Energy Relationship) Hansch QSAR equation using DTC QSAR have been carried out in this study. The results showed that the best 3D-QSAR model indicating the addition of steric substituents on C6 and C7 of quinazolinone, C4 and C5 of piperidine, and electronic substituents on C5 might increase activity. Furthermore, the best LFER Hansch QSAR equation is shown by pIC50 = 0,069(±0,0009) (logP)2 + 3,5234(±0,0461) (n = 40 R2 = 0.9938; Q2 LOO = 0.9926; $${R}_{m}^{2}$$ average = 0.9895; R2-Q2 LOO = 0.0012; Δ $${R}_{m}^{2}$$ = 0.0037; Q2 F1 = 0.9956; Q2 F2 = 0.9955; CCC = 0.9978). Based on the LFER Hansch QSAR equation, the physicochemical parameter which must be considered to increase the activity is the lipophilic parameter. In addition, febrifugine and its derivatives are predicted to possess a good ADMET profile. The results of this QSAR model can be used to develop further antimalarials.

Copyright
© 2023 The Author(s)
Open Access
Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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Volume Title
Proceedings of the Conference on Natural Resources And Life Sciences 2022 (NRLS-BIO 2022)
Series
Advances in Biological Sciences Research
Publication Date
30 December 2023
ISBN
10.2991/978-94-6463-322-1_19
ISSN
2468-5747
DOI
10.2991/978-94-6463-322-1_19How to use a DOI?
Copyright
© 2023 The Author(s)
Open Access
Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

Cite this article

risenwbib
TY  - CONF
AU  - Nur Aina
AU  - Tegar Achsendo Yuniarta
AU  - Dini Kesuma
PY  - 2023
DA  - 2023/12/30
TI  - LFER and 3D-QSAR Analysis of Febrifugine Derivatives against Plasmodium falciparum FCR-3 Strain
BT  - Proceedings of the Conference on Natural Resources And Life Sciences 2022 (NRLS-BIO 2022)
PB  - Atlantis Press
SP  - 138
EP  - 144
SN  - 2468-5747
UR  - https://doi.org/10.2991/978-94-6463-322-1_19
DO  - 10.2991/978-94-6463-322-1_19
ID  - Aina2023
ER  -