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

Aina, Nur and Yuniarta, Tegar Achsendo and Kesuma, Dini (2023) LFER and 3D-QSAR Analysis of Febrifugine Derivatives against Plasmodium falciparum FCR-3 Strain. In: Proceedings of the Conference on Natural Resources And Life Sciences 2022 (NRLS-BIO 2022), 24-25 August 2022, Surabaya, Indonesia (Online).

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Official URL / DOI: https://www.atlantis-press.com/proceedings/nrls-bi...


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.

Item Type: Conference or Workshop Item (Paper)
Uncontrolled Keywords: QSAR, Febrifugine, Antimalaria, FCR-3 strain
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Pharmacy > Department of Pharmacy
Date Deposited: 02 Jan 2024 09:07
Last Modified: 01 Apr 2024 05:48
URI: http://repository.ubaya.ac.id/id/eprint/45559

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