Hayyan Journal
Vol. 2 No. 1 (2025): February

In Silico Studies and Admet Predictions Diterpenoid Compound Andrographis paniculata (Burm.f.) Nees as Inhibitor of Streptococcus mutans

Nurfadillah, Arafah (Unknown)
Amir, Nur Insani (Unknown)
Ramadhani, Sindi (Unknown)

Article Info

Publish Date
23 Feb 2025

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

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Journal Info
Hayyan Journal
Website

Abbrev

hayyan

Publisher

Education and Talent Development Center Indonesia

Subject

Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering Medicine & Pharmacology

Description

Focus and Scope This journal publishes articles related to chemistry. The scope of this journal includes: Inorganic Chemistry Organic Chemistry Physical Chemistries Chemical Instruments Analytical Chemistries Materials Chemicals Industrial chemistry Biochemistry Applied Science Applied ...