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All Journal Jurnal Kedokteran dan Kesehatan : Publikasi Ilmiah Fakultas Kedokteran Universitas Sriwijaya Syifa' MEDIKA: Jurnal Kedokteran dan Kesehatan PREPOTIF : Jurnal Kesehatan Masyarakat Green Medical Journal INDONESIAN JOURNAL OF HEALTH Healthy Tadulako Journal (Jurnal Kesehatan Tadulako) Pharmaceutical Reports Fakumi Medical Journal
Andi Sitti Fahirah Arsal
Departemen Farmakologi Fakultas Kedokteran Universitas Muslim Indonesia
Biochemistry, Genetics & Molecular Biology Chemistry Dentistry Health Professions Immunology & microbiology Medicine & Pharmacology Neuroscience Nursing Public Health Veterinary

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Journal : Pharmaceutical Reports

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In Silico Evaluation of Bioactive Compounds from Caesalpinia sappan L. as Lipase and Penicillin-Binding Protein Inhibitors for Antibacterial Therapy Kusuma, Andi Trihadi; Arsal, Andi Sitti Fahirah
Pharmaceutical Reports Vol 5, No 1 (2026): (March) Pharmaceutical Reports
Publisher : Universitas Muslim Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33096/pharmrep.v5i1.404

Abstract

The increasing prevalence of antibiotic-resistant bacteria has created an urgent demand for alternative antibacterial agents with distinct molecular targets. Natural compounds derived from medicinal plants continue to play an important role in early drug discovery. Caesalpinia sappan contains diverse phenolic and flavonoid constituents with potential pharmacological activity. This study investigated selected bioactive compounds from sappan wood, excluding brazilein, as potential inhibitors of bacterial lipase and penicillin-binding protein (PBP) through computational analysis. Molecular docking was employed to examine binding affinity and protein–ligand interactions, while pharmacokinetic and toxicity properties were predicted using pkCSM. The docking results revealed that sappanchalcone showed the strongest interaction with bacterial lipase, whereas protosappanin A demonstrated the highest affinity toward PBP. Both compounds formed stable interactions with important active-site residues associated with enzymatic function. In addition, ADMET prediction indicated favorable pharmacokinetic characteristics, including adequate intestinal absorption, minimal toxicity, and low potential for cytochrome P450 inhibition. Overall, the findings indicate that sappanchalcone and protosappanin A may serve as promising multi-target antibacterial candidates and provide a computational basis for future experimental validation and antibacterial drug development.
Co-Authors Achmad Imron Agriani, Resti Ahmad Ardhani Pratama Ainun Jariah Fahay Aldi Pratama Muktar Amalia Azza Ghassani Amrizal Muchtar Andi Dhedie Prasatia Sam Andi Tenri Sanna Annisa Shezan Nazafarin Armanto Makmun Aryanti bamahry Asrini Safitri Buraena, Sultan Darma, Sidrah Darussalam, Andi Husni Esa Faisal Sommeng Fanny Iskandar Fattah, Nurfachanti Febie Irsandi Fendy Dwimartyono Fiscarina Gau, Anugrah Wija Harun, Muhammad Alief Hermiaty Hermiaty Nasruddin Hermiaty Nasruddin Indah Chintya Maharani Indah Lestari Daeng Kanang Irwan, Andi Alamanda Jaya, Rika Dwi Jihan Raihanah Arkam Kusuma, Andi Trihadi Lisa Yunianti Lisa Yuniarti Lisa Yuniati Lisa Yuniati Mila Habibasari Muhammad Dali Amiruddin Novia D Kaprawi Nur Khairunnisa Nurelly N Waspodo Nurhikmawati Rachmat Faisal Syamsu Rachmat Faisal Syamsu Rasfayanah Selin Iriana Pasombak Sodiqah, Yani Sri Irmandha Sri Julyani Sri Vitayani Sri Wahyu Surdam, Zulfiyah Syamsu Rijal Ulfa Namirah Wello, Eny Arlini Wisudawan Wulandari, Mustika Yani Sodiqah Yuniati, Lisa Zulfiyah Surdam