In Silico Study of the Potential of Bioactive Compounds of Theobroma cacao as Antigingivitis Agents

Amalia Putri Lubis (Program Study of Pharmacy, Faculty of Health, Institut Teknologi dan Kesehatan Sumatera Utara, Padangsidimpuan, Indonesia)
Hidayanti Hidayanti (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia)
Rahadian Zainul (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia)
Iffat Syafiqoh Afif (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia)
Siti Amiroch (Department of Mathematics, Faculty of Science and Technology, Universitas Islam Darul ‘Ulum, Lamongan Indonesia)
Mohammad Jamhuri (Department of Mathematics, Faculty of Science and Technology, UIN Maulana Malik Ibrahim, Malang, Indonesia)
Mohammad Hamim Zajuli Al Faroby (Study Program of Data Science, Telkom University, Surabaya, Indonesia)

Eksakta : Berkala Ilmiah Bidang MIPA
Vol. 27 No. 04 (2026): Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464) In Progress

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..