In silico targeting CYP51 of Naegleria fowleri using bioactive compounds from Indonesian plants

Context: Given the elusive nature of Primary Amoebic Meningoencephalitis (PAM), caused by Naegleria fowleri, early detection is vital, yet challenging due to limited clinical indicators. This research leverages Indonesia's rich biodiversity to explore novel sources of traditional medicine. Aims...

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Egile Nagusiak: Nelson Daniel (Egilea), Fisranda Ferdinand (Egilea), Parikesit Arli Aditya (Egilea)
Formatua: Liburua
Argitaratua: GarVal Editorial Ltda., 2023-09-01T00:00:00Z.
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042 |a dc 
100 1 0 |a Nelson Daniel  |e author 
700 1 0 |a Fisranda Ferdinand  |e author 
700 1 0 |a Parikesit Arli Aditya  |e author 
245 0 0 |a In silico targeting CYP51 of Naegleria fowleri using bioactive compounds from Indonesian plants 
260 |b GarVal Editorial Ltda.,   |c 2023-09-01T00:00:00Z. 
500 |a 10.56499/jppres23.1693_11.5.841 
500 |a 0719-4250 
520 |a Context: Given the elusive nature of Primary Amoebic Meningoencephalitis (PAM), caused by Naegleria fowleri, early detection is vital, yet challenging due to limited clinical indicators. This research leverages Indonesia's rich biodiversity to explore novel sources of traditional medicine. Aims: To evaluate the potential compounds from Indonesian plants that possess antiamoebic and antifungal properties for inhibiting the N. fowleri CYP51 protein, crucial for cell integrity. Methods: Initially, 92 compounds were screened, and six were shortlisted following ADMETox evaluation. Subsequent steps encompassed QSAR analysis, molecular docking, and molecular dynamics simulations. Results: The QSAR analysis verified the activity potential of these six compounds, progressing them to molecular docking analysis. Among these, curcumenol from Curcuma longa emerged as a promising contender, displaying the lowest binding affinity at -9.2 kcal/mol, indicative of superior binding compared to other ligands. Molecular dynamics simulations underscored the stability of all compounds, with root mean square fluctuation (RMSF) values within 1-3 Å. Conclusions: Consequently, employing a comprehensive approach spanning ADMETox, QSAR, molecular docking, and dynamics simulations, curcumenol emerged as the prime candidate for inhibiting the N. fowleri CYP51 protein, suggesting its potential as a PAM therapeutic agent. 
546 |a EN 
546 |a ES 
690 |a bioactive compounds 
690 |a cyp51 
690 |a molecular docking 
690 |a molecular dynamics 
690 |a molecular simulation 
690 |a naegleria fowleri 
690 |a Therapeutics. Pharmacology 
690 |a RM1-950 
690 |a Pharmacy and materia medica 
690 |a RS1-441 
655 7 |a article  |2 local 
786 0 |n Journal of Pharmacy & Pharmacognosy Research, Vol 11, Iss 5, Pp 841-862 (2023) 
787 0 |n https://jppres.com/jppres/pdf/vol11/jppres23.1693_11.5.841.pdf 
787 0 |n https://doaj.org/toc/0719-4250 
856 4 1 |u https://doaj.org/article/c5c0db0d9dd64f90ae1fc611a9f2711c  |z Connect to this object online.