Virtual Mapping of Secondary Metabolite Activities Containing in Caesalpinia sappan L. Heartwood through In Silico Study

Pemetaan Bioaktivitas senyawa metabolit sekunder pada kayu secang (Caesalpinia sappan) secara in silico

  • Dewi Ratih Tirto Sari Department Pharmacy, Faculty of Medical Science, Ibrahimy University
  • Gabriella Chandrakirana Krisnamurti Biotechnology Program, School of Bioresources and Technology, King Mongkut’s University of Technology Thonburi, 10150 Bang Khun Thian, Bangkok, Thailand
  • Yohanes Bare Program Studi Pendidikan Biologi, Fakultas Matematika dan Ilmu Pengetahhuan Alam, Universitas Nusa Nipa, Nusa Tenggara Timur, Indonesia.
Keywords: bioaktivitas, kayu secang, pemetaan aktivitas biologi

Abstract

Caesalpinia sappan L heartwood is a leguminoceae plant that grow in Indonesia landscape, uses as traditional herbal medicine and natural textile dye. Caesalpinia sappan heartwood also contains homoisoflavonoids as natural pigment and bioactive compound, promotes several human health  benefits. This study provide biological function prediction and mapping through in silico approach. The compounds from Caesalpinia sappan were listed and downloaded from Knapsack webserver. PubChem NCBI was used to retrieve the canonical smiles of Caesalpinia sappan compounds. Biological activity of Caesalpinia were predicted by Online PASS Two Way drug website and performed in heatmap. Structure activity relationship (SAR) of quercetin-3,7-Di-O-Methyl Ether 3'-O-Methylbrazilin, 2'-Methoxyisoliquiritigenin, Isoliquiritigenin 2'-Methy Ether and Quercetin-3′,4′-Di-O-Methyl Ether revealed antioxidant, nitric oxide scavenger, antimycobacterial, antibacterial, antiinflammation, and act as lipoxygenase inhibitor agent. Furthermore, Quercetin-3′,4′-Di-O-Methyl Ether (17) proved higher antivirus activity than other compounds. 2'-Methoxyisoliquiritigenin (20) and Isoliquiritigenin 2'-Methy Ether (27) performed higher neuroprotective effect than others. Molecular docking and dynamis are required for further investigation.
Published
2022-01-31
How to Cite
Sari, D. R. T., Krisnamurti, G. C., & Bare, Y. (2022). Virtual Mapping of Secondary Metabolite Activities Containing in Caesalpinia sappan L. Heartwood through In Silico Study: Pemetaan Bioaktivitas senyawa metabolit sekunder pada kayu secang (Caesalpinia sappan) secara in silico . Journal Pharmasci (Journal of Pharmacy and Science), 7(1), 21-28. https://doi.org/10.53342/pharmasci.v7i1.274