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All Journal Eksakta : Berkala Ilmiah Bidang MIPA
Hidayanti Hidayanti
Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia
Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering

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In Silico Study of the Potential of Bioactive Compounds of Theobroma cacao as Antigingivitis Agents Amalia Putri Lubis; Hidayanti Hidayanti; Rahadian Zainul; Iffat Syafiqoh Afif; Siti Amiroch; Mohammad Jamhuri; Mohammad Hamim Zajuli Al Faroby
EKSAKTA: Berkala Ilmiah Bidang MIPA Vol. 27 No. 04 (2026): Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464) In Progress
Publisher : Faculty of Mathematics and Natural Sciences (FMIPA), Universitas Negeri Padang, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24036/eksakta/vol27-iss04/674

Abstract

This in silico study evaluated the antigingivitis potential of bioactive compounds from Theobroma cacao against matrix metalloproteinase-8 (MMP-8) (PDB ID: 5T35) using molecular docking and ADMET prediction. Molecular docking results showed that several compounds exhibited stronger binding affinities, indicated by lower docking scores, compared to the reference compound doxycycline. Among the evaluated ligands, 5,7-dihydroxy-3,4-dimethoxyflavone and procyanidin B1 demonstrated the most favorable binding interactions, primarily stabilized by hydrogen bonding and hydrophobic contacts within the active site. However, drug-likeness and ADMET analyses revealed that large polyphenolic compounds, particularly procyanidin B1, violated multiple pharmacokinetic criteria, suggesting limited oral bioavailability. In contrast, 5,7-dihydroxy-3,4-dimethoxyflavone showed an optimal balance between binding affinity and pharmacokinetic properties, with full compliance with Lipinski’s Rule of Five and Veber’s criteria, high predicted gastrointestinal absorption, and a favorable toxicity profile. Overall, this compound emerged as the most promising antigingivitis candidate from Theobroma cacao. These findings provide valuable molecular insights and support further experimental validation for the development of plant-based therapeutic agents targeting gingivitis..
Co-Authors Amalia Putri Lubis Iffat Syafiqoh Afif Mohammad Hamim Zajuli Al Faroby Mohammad Jamhuri Rahadian Zainul Siti Amiroch