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8204434 
Journal Article 
The potential of leaf extract of Pangium edule Reinw as HIV-1 protease inhibitor: A computational biology approach 
Tumilaar, SG; Fatimawali, F; Niode, NJ; Effendi, Y; Idroes, R; Adam, AA; Rakib, A; Emran, TB; Tallei, TE 
2021 
Open Science Publishers LLP Inc. 
11 
1 
101-110 
English 
The leaf of Pangi (Pangium edule) is used as food in North Sulawesi. According to a study conducted in vitro, Pangi leaf extract suppressed the replication of the human immunodeficiency virus (HIV) inside CD4+ helper T cells. The current study aimed to determine the compounds extracted from Pangi leaves and investigate the potential of the targeted compounds against human immunodeficiency virus type 1 (HIV-1) protease inhibitors (PIs) using an in silico approach. Dry powder of the Pangi leaves was extracted using n-hexane and then analyzed with gas chromatography–mass spectrometer (GC–MS) to obtain information about the compounds contained in Pangi leaves. Each compound’s potential ability as HIV-1 PIs were evaluated by using AutoDock Vina and compared with nelfinavir and amprenavir, known as potent HIV PIs. Our present study revealed that at least 53 compounds were detected in the n-hexane extract of Pangi leaf using GC–MS analysis. The docking study revealed that (5.beta.) pregnane-3,20.beta.-diol, 14.alpha.,18. alpha.-[4-methyl-3-oxo-(1-oxa-4-azabutane-1,4-diyl)]-diacetate had the most binding affinity against the HIV-1 PIs. This finding provides a strong indication that this compound might have potential as an HIV-1 PIs. Our in silico study concluded that compound (5.beta.) pregnane-3,20.beta.-diol,14.alpha.,18.alpha.-[4-methyl-3-oxo-(1-oxa-4-azabutane-1,4-diyl)]-diacetate in Pangi leaf has the potential to be further developed as an inhibitor of HIV-1 protease. Hence, it presumably serves as a very potent anti-HIV lead compound. © 2021. Sefren Geiner Tumilaar et al. 
HIV; in silico; Pangi; Pangium edule; protease inhibitor