<i>In Silico</i> Study on Interaction and Preliminary Toxicity Prediction of <i>Eleutherine americana</i> Components as an Antifungal and Antitoxoplasmosis Candidate

Abstract

Red bulbs of Eleutherine americana (Aubl.) Merr. ex K. Heyne has been known for its high content of naphthoquinones that have antifungal and antiparasitic activities. In this research, in silico interaction study was performed between 31 compounds reported to be found in E. americana with the selected target proteins for antifungal and antitoxoplasmosis activity using the molecular docking method. An ORPs (OSBP-related proteins), Osh4 (PDB ID: 1ZHX), and N-myristoyltransferase (Nmt, PDB ID: 1IYL) were used as the antifungal target proteins. Toxoplasma gondii purine nucleoside phosphorylase (TgPNP, PDB ID: 3MB8) and calcium-dependent protein kinase-1 (TgCDPK1, PDB ID: 4M84) were used as antitoxoplasmosis target proteins. Three-dimensional structures of the test compounds were made and optimized using GaussView 6.0 and Gaussian 09W. The target proteins were prepared using the Discovery Studio 2016 Program. Aquatic toxicity prediction as the preliminary assessment of the safety of the compounds was performed using ECOSAR v2.0. The results suggest that the compound having both the smallest free binding energy compared with positive control and other test compounds and low predicted toxicity is β-sitosterol with a free binding energy of ‒11.55 and ‒11.18 kcal/mol towards Osh4 and Nmt and ‒8.06 and ‒10.29 kcal/mol towards TgPNP and TgCDPK1, respectively.

Molecular interactions of <i>Andrographis paniculata</i> Burm. f. Active Compound with Nuclear Receptor (CAR and PXR): An In Silico Assessment Approach

“…Binging energy or docking score shows the strength of the bond between the ligand and the macromolecule or protein. The negative value binding energy indicates the solid and stability of the binding formed between the ligand and the receptor on the macromolecule [26,33]. Each compound has explicitly binding sites on the amino acid target protein on Phe 234; Phe217 (1XVP), and the binding site on Phe288; Trp 299; Trp 299 (1SKX).…”

474Molecular Docking Senyawa Jahe Merahdan Kunyit pada Dense Granules Protein-1Toxoplasma gondii dengan Metode In Silico

“…Kedua sediaan obat tersebut bekerja secara sinergis dalam menghambat asam folat khususnya aktivitas metabolisme parasit. Namun, kombinasi terapi tersebut, telah dilaporkan dapat menyebabkan efek samping yang parah yakni menekan fungsi sumsum tulang sehingga perlu ditambahkan vitamin B dan asam folat, sedangkan pengobatan seumur hidup diperlukan pada pasien dengan sistem kekebalan yang rendah (Utami dan Priyowidodo, 2014;Damayanti et al, 2020).…”