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In Silico Studies and Admet Predictions Diterpenoid Compound Andrographis paniculata (Burm.f.) Nees as Inhibitor of Streptococcus mutans Nurfadillah, Arafah; Amir, Nur Insani; Ramadhani, Sindi
Hayyan Journal Vol. 2 No. 1 (2025): February
Publisher : Education and Talent Development Center of Indonesia (ETDC Indonesia)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51574/hayyan.v2i1.2679

Abstract

Andrographis paniculata (Burm.f.) Nees are reported to have many bioactivities, including antibacterial, hepatoprotective, antimalarial, antihypertensive, antipyretic, antithrombolytic, and other pharmacological effects. This study aims to determine the benefits of the active compound Andrographis paniculata in inhibiting the activity of the enzyme glucosyltransferase. This research method was carried out in silico on 3AIC receptors using Chimera, ChemDraw Ultra 12.0, MGLtools, Autodock4, Biovia Discovery Studio, and Toxtree software. The results showed that of the 12 test compounds, the AP11 compound has the lowest ∆G free bond energy of -8.5KKal/mol, lower than natural ligands, and more hydrogen bonds than natural ligands, MES. Therefore, it can be concluded that the AP11 compound has the most potential to inhibit glucosyltransferase receptors
MOLECULAR DOCKING AND ADME STUDIES OF STIGMASTEROL COMPOUNDS AS ANTI-BREAST CANCER Amir, Nur Insani; Nurfadillah, Arafah; Miladiarsi, Miladiarsi; Irma, Ade; Wahdaniar, Wahdaniar
Indonesian Journal of Pure and Applied Chemistry Vol 8, No 1 (2025)
Publisher : Tanjungpura University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26418/indonesian.v8i1.83224

Abstract

Molecular docking studies of stigmasterol (test ligand) and estradiol (control ligand) against the ER-α receptor were performed using PyRx software. This study aims to determine the interaction between stigmasterol ligands and ER-α receptors by the molecular docking method using PyRx. The study results show that stigmasterol and estradiol have the same binding energy value of -7.3 kcal/mol. The stigmasterol compound could therefore be used as a candidate for breast cancer drugs.