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.

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cJun NH2 terminal Kinase (JNK) merupakan protein kinase family MAPK yang berperan dalam j alur pensinyalan penyakit metabolisme, salah satunya dalam regulasi faktor resiko obesitas. Penelitian in bertujuan untuk mengeksplorasi potensi asemanan dan glukomanan dalam menghambat JNK sebagai antidiabetes.metode pendekatan molecular docking digunakan untuk mengidentifikasi interaksi antara senyawa asemanan dan glukomanan terhadap protein JNK. Asemanan dan glukomanan berikatan di sisi aktif yang berbeda satu sama lain. Residu sisi aktif asemanan berada di close gate protein JNK, sedangkan glukomanan menunjukkan sisi aktif jalur ikatan inhibitor dari JNK. Asemanan dan glukomanan menghambat aktivitas JNK dengan berikatan di sisi non-katalitik dan diprediksi penghambatan protein JNK oleh kedua senyawa secara alosterik yang dapat merubah konformasi protein JNK. Selain itu, asemanan berikatan dengan kuat terhadap protein JNK dengan jenis ikatan hydrogen, interaksi hidrofobik dan elektrostatik dengan energi ikatan yang lebih rendah dari glukomanan -JNK. Penelitian disimpulkan bahwa senyawa asemanan dan glukomanan berpotensi sebagai antiobesitas dengan peranannya sebagai inhibitor terhadap protein JNK.

Hypertension has become the third highest cause of death in Indonesia. The condition is correlated with angiotensin-converting enzyme (ACE), and possibly managed with the use of drugs. In addition, some natural compounds, including 6-shogaol and 6-gingerol from ginger, are used to decrease blood pressure. However, the mechanism and binding site of these compounds to ACE protein is currently unclear. This study, therefore, aims to investigate the potential role of these compounds as an angiotensin-converting enzyme inhibitor. The ACE protein was downloaded from Protein Data Bank (PDB) database with the ID: 3bkk, while the 6-shogaol (CID: 5281794) and 6-gingerol (CID: 44559528) ligands were obtained from the PubChem database. Meanwhile, molecular docking was established using HEX 8.0.0 software. The analysis examined the amino acid residues and the bonds formed from these interactions. According to the results, fourteen amino acid residues were formed by the interaction between 6-shogaol and ACE, while the interaction between 6-gingerol and ACE formed eight amino acids. Also, thirteen amino acid residues in the novelty binding site of ACE were discovered to be blocked by the ligands from ginger. Therefore, the compounds have potential roles as inhibitors, and this possibly helps to prevent regulation of the renin-angiotensin system. These interactions also formed hydrogen bonds, as well as electrostatic, unfavorable, and hydrophobic sites, making the binding stronger than others.

Anti-inflammatory agents inhibit prostaglandin synthesis by blocking cyclooxygenases (COXs). The compounds extracted from ginger, 10-gingerol and 10-shogaol can inhibit inflammation but the mechanism of inhibition remains unclear. Here we used molecular docking to predict the molecular interactions between COXs and the three inhibitors, acetaminophen (CID1983), 10-gingerol (CID168115) and 10-shogaol (CID6442612). By using that acetaminophen as a gold standard, the results demonstrated that acetaminophen, 10-gingerol, and 10-shogaol could bind catalytic domain and membrane binding domain of cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2). The 10-shogaol did not show significantly different binding energy to bind to COX-1 and COX-2. The 10-gingerol posed a stronger and more specific binding to the membrane-binding domain of COX-2 than acetaminophen and 10-shogaol. The specific binding of the 10-gingerol to COX-2 could prevent the binding of the natural substrate, arachidonic acid. The results provide useful information to improving activities of anti-inflammatory.